<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:13 UTC</creation_date>
  <update_date>2019-11-26 03:17:17 UTC</update_date>
  <accession>FDB019241</accession>
  <name>3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl</name>
  <description>Constituent of Thymus vulgaris (thyme). 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl is found in herbs and spices.</description>
  <synonyms>
    <synonym>3,4,3',4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl</synonym>
  </synonyms>
  <chemical_formula>C20H26O4</chemical_formula>
  <average_molecular_weight>330.418</average_molecular_weight>
  <monisotopic_moleculate_weight>330.18310932</monisotopic_moleculate_weight>
  <iupac_name>4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol</iupac_name>
  <traditional_iupac>4-(3,4-dihydroxy-5-isopropyl-2-methylphenyl)-6-isopropyl-3-methylbenzene-1,2-diol</traditional_iupac>
  <cas_registry_number>120901-51-1</cas_registry_number>
  <smiles>CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C</smiles>
  <inchi>InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3</inchi>
  <inchikey>BUKCOURGDZTOBF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.</description>
    <direct_parent>Biphenols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Biphenols</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Aromatic monoterpenoids</alternative_parent>
      <alternative_parent>Biphenyls and derivatives</alternative_parent>
      <alternative_parent>Catechols</alternative_parent>
      <alternative_parent>Cumenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Meta cresols</alternative_parent>
      <alternative_parent>Monocyclic monoterpenoids</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Ortho cresols</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Toluenes</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aromatic monoterpenoid</substituent>
      <substituent>Biphenol</substituent>
      <substituent>Biphenyl</substituent>
      <substituent>Catechol</substituent>
      <substituent>Cumene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-cresol</substituent>
      <substituent>Monocyclic monoterpenoid</substituent>
      <substituent>Monoterpenoid</substituent>
      <substituent>O-cresol</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>P-cymene</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Toluene</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.52e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 104°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.45</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>330.418</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>330.18310932</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C20H26O4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BUKCOURGDZTOBF-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>80.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>97.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>37.39</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>21815</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>46486</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>133367</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>141101</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>6956</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>6957</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>6958</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>13628</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>13629</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>13630</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834121</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834122</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834123</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2871692</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2871693</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2871694</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB39613</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce33178fc0&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Herbs and Spices</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
