1.0 2010-04-08 22:13:47 UTC 2019-11-26 03:16:18 UTC FDB018545 (5a,6a,8a,11a)-8-Hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide-15-al 8-(4-hydroxyphenylacetate) Constituent of Cichorium intybus (chicory). (5a,6a,8a,11a)-8-Hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide-15-al 8-(4-hydroxyphenylacetate) is found in coffee and coffee products, herbs and spices, and green vegetables. (5a,6a,8a,11a)-8-Hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide-15-al 8-(4-hydroxyphenylacetate) C23H22O7 410.4166 410.136553058 9-formyl-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-formyl-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 374536-44-4 CC1C2C(OC1=O)C1C(C=O)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C23H22O7/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/h3-6,9-10,12,17,20-22,25H,7-8H2,1-2H3 CICWEHOIACOOIN-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 Aldehydes Benzene and substituted derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Aldehyde 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 Tetrahydrofuran logp 2.38 ALOGPS logs -4.11 ALOGPS solubility 3.22e-02 g/l ALOGPS logp 2.13 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic -6 ChemAxon iupac 9-formyl-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 410.4166 ChemAxon mono_mass 410.136553058 ChemAxon smiles CC1C2C(OC1=O)C1C(C=O)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 ChemAxon formula C23H22O7 ChemAxon inchi InChI=1S/C23H22O7/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/h3-6,9-10,12,17,20-22,25H,7-8H2,1-2H3 ChemAxon inchikey CICWEHOIACOOIN-UHFFFAOYSA-N ChemAxon polar_surface_area 106.97 ChemAxon refractivity 106.93 ChemAxon polarizability 41.31 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22851 Specdb::CMs 46229 Specdb::CMs 147110 Specdb::MsMs 85965 Specdb::MsMs 85966 Specdb::MsMs 85967 Specdb::MsMs 148167 Specdb::MsMs 148168 Specdb::MsMs 148169 Specdb::MsMs 2334691 Specdb::MsMs 2334692 Specdb::MsMs 2334693 Specdb::MsMs 2628065 Specdb::MsMs 2628066 Specdb::MsMs 2628067 HMDB39048 #<Reference:0x000055ce321d70a8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390