1.0 2010-04-08 22:07:45 UTC 2025-11-18 23:05:21 UTC FDB007744 3-Epiacetoxy-1,5-epoxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-heptane (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate is a member of the class of compounds known as linear diarylheptanoids. Linear diarylheptanoids are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate can be found in herbs and spices, which makes (2s,4s,6s)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2h-pyran-4-yl 4-acetate a potential biomarker for the consumption of this food product. C23H28O8 432.4636 432.178417872 2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate 2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3 PCHXAHPLKORHMW-UHFFFAOYSA-N belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Linear diarylheptanoids Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Catechols Dialkyl ethers Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Dialkyl ether Ether Hydrocarbon derivative Linear 1,7-diphenylheptane skeleton Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound logp 2.76 ALOGPS logs -4.60 ALOGPS solubility 1.08e-02 g/l ALOGPS logp 2.96 ChemAxon pka_strongest_acidic 9.35 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate ChemAxon average_mass 432.4636 ChemAxon mono_mass 432.178417872 ChemAxon smiles COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O ChemAxon formula C23H28O8 ChemAxon inchi InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3 ChemAxon inchikey PCHXAHPLKORHMW-UHFFFAOYSA-N ChemAxon polar_surface_area 114.68 ChemAxon refractivity 112.68 ChemAxon polarizability 46.19 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11015 Specdb::CMs 41967 Specdb::CMs 153833 Specdb::MsMs 50373 Specdb::MsMs 50374 Specdb::MsMs 50375 Specdb::MsMs 157425 Specdb::MsMs 157426 Specdb::MsMs 157427 Specdb::MsMs 3036614 Specdb::MsMs 3036615 Specdb::MsMs 3036616 Specdb::MsMs 3106409 Specdb::MsMs 3106410 Specdb::MsMs 3106411 HMDB0030503 Ginger Type 1 specific Zingiber officinale 94328