1.0 2011-03-17 23:28:03 UTC 2019-11-26 03:20:48 UTC FDB021726 11b,13-Dihydrolactucopicrin 11b,13-dihydrolactucopicrin is a member of the class of compounds known as 1-hydroxy-2-unsubstituted benzenoids. 1-hydroxy-2-unsubstituted benzenoids are phenols that a unsubstituted at the 2-position. 11b,13-dihydrolactucopicrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 11b,13-dihydrolactucopicrin can be found in chicory, which makes 11b,13-dihydrolactucopicrin a potential biomarker for the consumption of this food product. 11b,13-Dihydrolactucopicrin 8,15-Dihydroxy-2-oxo-1(10),3,11(13)-guaiatrien-12,6-olide; (5a,6a,8a)-form, 11b,13-Dihydro, 8-(4-hydroxyphenylacetyl) C23H24O7 412.4325 412.152203122 9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 125519-47-3 CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3 ICJJPTZLMALYBH-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 1-hydroxy-2-unsubstituted benzenoids Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Aromatic heteropolycyclic compounds Benzene and substituted derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Primary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Tetrahydrofuran logp 1.86 ALOGPS logs -3.93 ALOGPS solubility 4.83e-02 g/l ALOGPS melting_point Mp 149-152? (di-Ac) logp 1.81 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate ChemAxon average_mass 412.4325 ChemAxon mono_mass 412.152203122 ChemAxon smiles CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 ChemAxon formula C23H24O7 ChemAxon inchi InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3 ChemAxon inchikey ICJJPTZLMALYBH-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 107.92 ChemAxon polarizability 41.78 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1234093 Specdb::MsMs 1234094 Specdb::MsMs 1234095 Specdb::MsMs 1349590 Specdb::MsMs 1349591 Specdb::MsMs 1349592 Specdb::MsMs 3606841 Specdb::MsMs 3606842 Specdb::MsMs 3606843 Specdb::MsMs 3606844 Specdb::MsMs 3606845 Specdb::MsMs 3606846 Chicory Type 1 specific Cichorium intybus 13427 Bitter 732