1.0 2010-04-08 22:13:32 UTC 2018-05-29 01:35:08 UTC FDB018145 Macrocarpal E Constituent of Eucalyptus globulus (Tasmanian blue gum) C28H40O6 472.6136 472.282489012 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde CC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 XJNGQIYBMXBCRU-UHFFFAOYSA-N belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic homopolycyclic compounds Acylphloroglucinols and derivatives Benzoyl derivatives Hydrocarbon derivatives Hydroxybenzaldehydes Organic oxides Polyols Tertiary alcohols Vinylogous acids Acylphloroglucinol derivative Alcohol Aldehyde Aromatic homopolycyclic compound Aryl-aldehyde Benzaldehyde Benzenetriol Benzenoid Benzoyl Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid Hydrocarbon derivative Hydroxybenzaldehyde Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phloroglucinol derivative Polyol Tertiary alcohol Vinylogous acid logp 5.16 ALOGPS logs -4.53 ALOGPS solubility 1.38e-02 g/l ALOGPS logp 7.92 ChemAxon pka_strongest_acidic 6.69 ChemAxon pka_strongest_basic -0.97 ChemAxon iupac 2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde ChemAxon average_mass 472.6136 ChemAxon mono_mass 472.282489012 ChemAxon smiles CC(C)CC(C1CCC(C)C2=CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O ChemAxon formula C28H40O6 ChemAxon inchi InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3 ChemAxon inchikey XJNGQIYBMXBCRU-UHFFFAOYSA-N ChemAxon polar_surface_area 115.06 ChemAxon refractivity 136.09 ChemAxon polarizability 52.2 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21123 Specdb::CMs 46016 Specdb::CMs 135274 Specdb::CMs 143008 Specdb::MsMs 89058 Specdb::MsMs 89059 Specdb::MsMs 89060 Specdb::MsMs 151908 Specdb::MsMs 151909 Specdb::MsMs 151910 Specdb::MsMs 2825926 Specdb::MsMs 2825927 Specdb::MsMs 2825928 Specdb::MsMs 2856954 Specdb::MsMs 2856955 Specdb::MsMs 2856956 HMDB38734 #<Reference:0x000055ce32f84548>