1.0 2010-04-08 22:09:15 UTC 2019-11-26 03:03:59 UTC FDB010691 Divanillyltetrahydrofuran ferulate Constituent of Diospyros kaki (Japanese persimmon). Divanillyltetrahydrofuran ferulate is found in fruits. Divanillyltetrahydrofuran ferulate C30H32O8 520.5703 520.209718 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 96917-11-2 COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1 InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+ WUMFMXNTYLFVSJ-YRNVUSSQSA-N belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). 9,9'-epoxylignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenol esters Phenoxy compounds Styrenes Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 9,9p-epoxylignan Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ester Phenol ether Phenoxy compound Styrene Tetrahydrofuran logp 4.65 ALOGPS logs -5.66 ALOGPS solubility 1.15e-03 g/l ALOGPS melting_point Mp 184-185° logp 5.54 ChemAxon pka_strongest_acidic 9.72 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 520.5703 ChemAxon mono_mass 520.209718 ChemAxon smiles COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1 ChemAxon formula C30H32O8 ChemAxon inchi InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+ ChemAxon inchikey WUMFMXNTYLFVSJ-YRNVUSSQSA-N ChemAxon polar_surface_area 103.68 ChemAxon refractivity 143.79 ChemAxon polarizability 55.96 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10851 Specdb::CMs 42935 Specdb::MsMs 69789 Specdb::MsMs 69790 Specdb::MsMs 69791 Specdb::MsMs 128136 Specdb::MsMs 128137 Specdb::MsMs 128138 Specdb::MsMs 2397657 Specdb::MsMs 2397658 Specdb::MsMs 2397659 Specdb::MsMs 2541470 Specdb::MsMs 2541471 Specdb::MsMs 2541472 HMDB32730 #<Reference:0x000055ce3050a8d0> Fruits Unknown generic