1.0 2012-01-13 17:26:09 UTC 2015-07-21 07:01:31 UTC FDB029856 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone A polyphenol metabolite detected in biological fluids [PhenolExplorer] C11H12O4 208.2106 208.073558872 5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one 5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one OC1=CC(CC2CCC(=O)O2)=CC(O)=C1 InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2 WAKFBGOXOFLZLZ-UHFFFAOYSA-N belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Resorcinols 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 Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Resorcinol Tetrahydrofuran logp 1.39 ALOGPS logs -2.14 ALOGPS solubility 1.51e+00 g/l ALOGPS logp 1.62 ChemAxon pka_strongest_acidic 9.19 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one ChemAxon average_mass 208.2106 ChemAxon mono_mass 208.073558872 ChemAxon smiles OC1=CC(CC2CCC(=O)O2)=CC(O)=C1 ChemAxon formula C11H12O4 ChemAxon inchi InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2 ChemAxon inchikey WAKFBGOXOFLZLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 53.31 ChemAxon polarizability 20.8 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9369 Specdb::MsIr 9370 Specdb::MsIr 9371 Specdb::CMs 15810 Specdb::CMs 47475 Specdb::CMs 153012 Specdb::MsMs 301033 Specdb::MsMs 301034 Specdb::MsMs 301035 Specdb::MsMs 343459 Specdb::MsMs 343460 Specdb::MsMs 343461 Specdb::MsMs 2278424 Specdb::MsMs 2278425 Specdb::MsMs 2278426 Specdb::MsMs 3087757 Specdb::MsMs 3087758 Specdb::MsMs 3087759 HMDB41692 #<Reference:0x000055ce32293c08>