1.0 2012-01-13 17:26:08 UTC 2015-07-21 07:01:31 UTC FDB029853 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone A polyphenol metabolite detected in biological fluids [PhenolExplorer] 5-(3,4-Dihydroxybenzyl)dihydrofuran-2(3H)-one C11H12O4 208.2106 208.073558872 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one OC1=C(O)C=C(CC2CCC(=O)O2)C=C1 InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 ZNXXWTPQHVLMQT-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Catechols Organic compounds Benzenoids Phenols Benzenediols Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tetrahydrofuran Solid logp 1.47 ALOGPS logs -2.18 ALOGPS solubility 1.38e+00 g/l ALOGPS logp 1.62 ChemAxon pka_strongest_acidic 9.28 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one ChemAxon average_mass 208.2106 ChemAxon mono_mass 208.073558872 ChemAxon smiles OC1=C(O)C=C(CC2CCC(=O)O2)C=C1 ChemAxon formula C11H12O4 ChemAxon inchi InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2 ChemAxon inchikey ZNXXWTPQHVLMQT-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 53.31 ChemAxon polarizability 20.72 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5551 Specdb::CMs 41185 Specdb::CMs 131698 Specdb::CMs 139432 Specdb::MsMs 69837 Specdb::MsMs 69838 Specdb::MsMs 69839 Specdb::MsMs 128199 Specdb::MsMs 128200 Specdb::MsMs 128201 Specdb::MsMs 2392345 Specdb::MsMs 2392346 Specdb::MsMs 2392347 Specdb::MsMs 2569886 Specdb::MsMs 2569887 Specdb::MsMs 2569888 HMDB29185