1.0 2010-04-08 22:09:33 UTC 2025-11-18 23:25:57 UTC FDB011280 Isoyatein Constituent of Piper cubeba (cubeb pepper). Isoyatein is found in herbs and spices. Isoyatein C22H24O7 400.4218 400.152203122 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 101751-72-8 COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3 HHRGVAZECZEYPH-UHFFFAOYSA-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 heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzodioxoles Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Tetrahydrofurans Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Ether Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Tetrahydrofuran logp 3.54 ALOGPS logs -4.81 ALOGPS solubility 6.25e-03 g/l ALOGPS logp 3.36 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one ChemAxon average_mass 400.4218 ChemAxon mono_mass 400.152203122 ChemAxon smiles COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC ChemAxon formula C22H24O7 ChemAxon inchi InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3 ChemAxon inchikey HHRGVAZECZEYPH-UHFFFAOYSA-N ChemAxon polar_surface_area 72.45 ChemAxon refractivity 103.9 ChemAxon polarizability 41.26 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89811 Specdb::MsMs 89812 Specdb::MsMs 89813 Specdb::MsMs 152811 Specdb::MsMs 152812 Specdb::MsMs 152813 Specdb::MsMs 2424859 Specdb::MsMs 2424860 Specdb::MsMs 2424861 Specdb::MsMs 2509996 Specdb::MsMs 2509997 Specdb::MsMs 2509998 Specdb::CMs 26251 Specdb::CMs 132922 Specdb::CMs 140656 HMDB33258 #<Reference:0x000055ce335a0968> Herbs and Spices Unknown generic