1.0 2010-04-08 22:10:39 UTC 2025-11-18 23:43:41 UTC FDB013341 (8R,8'R,9S)-9-Hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan Constituent of Piper chaba (Javanese long pepper) (8R,8'R,9S)-9-Hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan C21H24O6 372.4117 372.1572885 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 77533-71-2 COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)C=C1 InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 FDXPFHFRXMBVEU-UHFFFAOYSA-N belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Dibenzylbutyrolactols Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzodioxoles Dimethoxybenzenes Hemiacetals Hydrocarbon derivatives Oxacyclic compounds Phenoxy compounds Tetrahydrofurans Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dibenzylbutyrolactol Dimethoxybenzene Ether Hemiacetal Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety O-dimethoxybenzene Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Tetrahydrofuran logp 2.51 ALOGPS logs -4.70 ALOGPS solubility 7.35e-03 g/l ALOGPS logp 3.25 ChemAxon pka_strongest_acidic 12.17 ChemAxon pka_strongest_basic -4 ChemAxon iupac 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol ChemAxon average_mass 372.4117 ChemAxon mono_mass 372.1572885 ChemAxon smiles COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)C=C1 ChemAxon formula C21H24O6 ChemAxon inchi InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 ChemAxon inchikey FDXPFHFRXMBVEU-UHFFFAOYSA-N ChemAxon polar_surface_area 66.38 ChemAxon refractivity 98.67 ChemAxon polarizability 38.87 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15693 Specdb::CMs 42938 Specdb::CMs 164696 Specdb::MsMs 71889 Specdb::MsMs 71890 Specdb::MsMs 71891 Specdb::MsMs 130662 Specdb::MsMs 130663 Specdb::MsMs 130664 Specdb::MsMs 2844440 Specdb::MsMs 2844441 Specdb::MsMs 2844442 Specdb::MsMs 2861974 Specdb::MsMs 2861975 Specdb::MsMs 2861976 HMDB32733 #<Reference:0x000055ce2ef863b0>