1.0 2010-04-08 22:06:25 UTC 2025-11-18 22:57:42 UTC FDB004855 3,5,7-Trimethylepicatechin 3,5,7-trimethylepicatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trimethylepicatechin can be found in chinese cinnamon, which makes 3,5,7-trimethylepicatechin a potential biomarker for the consumption of this food product. 3,5,7-Trimethylepicatechin 5,7,3-Trimethyl-(-)-epicatechin C18H20O6 332.3478 332.125988372 4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol 4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol 490-46-0 CO[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC)C=C2OC InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1 GZARPSIXRIMXRD-QZTJIDSGSA-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'-hydroxyflavonoids 3-O-methylated flavonoids 4'-hydroxyflavonoids 5-O-methylated flavonoids 7-O-methylated flavonoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Catechols Dialkyl ethers Hydrocarbon derivatives Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-methoxyflavonoid-skeleton 7-methoxyflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Catechol Chromane Dialkyl ether Ether Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol logp 2.31 ALOGPS logs -3.51 ALOGPS solubility 1.02e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol ChemAxon average_mass 332.3478 ChemAxon mono_mass 332.125988372 ChemAxon smiles CO[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC)C=C2OC ChemAxon formula C18H20O6 ChemAxon inchi InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1 ChemAxon inchikey GZARPSIXRIMXRD-QZTJIDSGSA-N ChemAxon polar_surface_area 77.38 ChemAxon refractivity 87.72 ChemAxon polarizability 34.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96810 Specdb::MsMs 96811 Specdb::MsMs 96812 Specdb::MsMs 161391 Specdb::MsMs 161392 Specdb::MsMs 161393 Specdb::MsMs 3601067 Specdb::MsMs 3601068 Specdb::MsMs 3601069 Specdb::MsMs 3601070 Specdb::MsMs 3601071 Specdb::MsMs 3601072 Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260