1.0 2020-03-10 17:03:03 UTC 2020-04-22 18:56:46 UTC BMDB0096213 BMDB96213 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfate 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfuric acid 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphate 5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphuric acid 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfate 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfuric acid 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphuric acid 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfate 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfuric acid 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphate 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphuric acid ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonate ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonate ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonic acid C12H14O9S 334.299 334.035852736 ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid 2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18) KDFRMSXAKYPTNJ-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Organic compounds Benzenoids Phenols Benzenediols Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl sulfates Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenol ethers Phenoxy compounds Sulfuric acid monoesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl sulfate 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 Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran Aromatic heteromonocyclic compounds logp -0.33 ALOGPS logs -2.24 ALOGPS logp 0.93 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac ({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid ChemAxon average_mass 334.299 ChemAxon mono_mass 334.035852736 ChemAxon smiles OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O ChemAxon formula C12H14O9S ChemAxon inchi InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18) ChemAxon inchikey KDFRMSXAKYPTNJ-UHFFFAOYSA-N ChemAxon polar_surface_area 139.59 ChemAxon refractivity 70.86 ChemAxon polarizability 30.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 35889 Specdb::CMs 48015 Specdb::CMs 150908 Specdb::NmrOneD 55722 Specdb::NmrOneD 55723 Specdb::NmrOneD 55724 Specdb::NmrOneD 55725 Specdb::NmrOneD 55726 Specdb::NmrOneD 55727 Specdb::NmrOneD 55728 Specdb::NmrOneD 55729 Specdb::NmrOneD 55730 Specdb::NmrOneD 55731 Specdb::NmrOneD 55732 Specdb::NmrOneD 55733 Specdb::NmrOneD 55734 Specdb::NmrOneD 55735 Specdb::NmrOneD 55736 Specdb::NmrOneD 55737 Specdb::NmrOneD 55738 Specdb::NmrOneD 55739 Specdb::NmrOneD 55740 Specdb::NmrOneD 55741 Specdb::MsMs 907570 Specdb::MsMs 907571 Specdb::MsMs 907572 Specdb::MsMs 954157 Specdb::MsMs 954158 Specdb::MsMs 954159 124202100 89551