1.0 2010-04-08 22:04:31 UTC 2019-11-26 02:54:38 UTC FDB000329 7-Oxomatairesinol 7-oxomatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 7-oxomatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-oxomatairesinol can be found in sesame, which makes 7-oxomatairesinol a potential biomarker for the consumption of this food product. C20H20O7 372.3686 372.120902994 (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 IHQUAAXBXPJDEX-FVRDMJKUSA-N belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Dibenzylbutyrolactone lignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alkyl-phenylketones Anisoles Aryl alkyl ketones Benzoyl derivatives Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Tetrahydrofurans 1,3-dicarbonyl compound 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Alkyl-phenylketone Anisole Aromatic heteromonocyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Ether Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Lignan lactone Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Phenylketone Tetrahydrofuran logp 3.17 ALOGPS logs -4.31 ALOGPS solubility 1.82e-02 g/l ALOGPS logp 2.66 ChemAxon pka_strongest_acidic 8.21 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one ChemAxon average_mass 372.3686 ChemAxon mono_mass 372.120902994 ChemAxon smiles COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O ChemAxon formula C20H20O7 ChemAxon inchi InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 ChemAxon inchikey IHQUAAXBXPJDEX-FVRDMJKUSA-N ChemAxon polar_surface_area 102.29 ChemAxon refractivity 96.47 ChemAxon polarizability 37.31 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45189 Specdb::MsMs 45190 Specdb::MsMs 45191 Specdb::MsMs 176517 Specdb::MsMs 176518 Specdb::MsMs 176519 Specdb::MsMs 3597043 Specdb::MsMs 3597044 Specdb::MsMs 3597045 Specdb::MsMs 3597046 Specdb::MsMs 3597047 Specdb::MsMs 3597048 Sesame Type 1 specific Sesamum orientale 4182 0.707 0.707000017 0.707000017 mg/100 g