1.0 2010-04-08 22:15:43 UTC 2018-05-29 01:51:29 UTC FDB021479 3'-Methylcatechin Constituent of Pinus sylvestris (Scotch pine) 3'-Methylcatechin 3'-O-Methylcatechin C16H16O6 304.2946 304.094688244 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol catechin-3'-methyl ether 1882-26-4 COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2 InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1 NJHJXXLBWQXMRO-XJKSGUPXSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Oxacyclic compounds Phenoxy compounds Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol Flavans, Flavanols and Leucoanthocyanidins logp 1.30 ALOGPS logs -2.97 ALOGPS solubility 3.25e-01 g/l ALOGPS logp 1.94 ChemAxon pka_strongest_acidic 9.31 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol ChemAxon average_mass 304.2946 ChemAxon mono_mass 304.094688244 ChemAxon smiles COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2 ChemAxon formula C16H16O6 ChemAxon inchi InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1 ChemAxon inchikey NJHJXXLBWQXMRO-XJKSGUPXSA-N ChemAxon polar_surface_area 99.38 ChemAxon refractivity 78.48 ChemAxon polarizability 31.01 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15381 Specdb::CMs 47353 Specdb::MsMs 300100 Specdb::MsMs 300101 Specdb::MsMs 300102 Specdb::MsMs 342286 Specdb::MsMs 342287 Specdb::MsMs 342288 HMDB41507 #<Reference:0x000055ce31854ff8>