1.0 2010-04-08 22:15:04 UTC 2019-11-26 03:19:02 UTC FDB020510 Tokinolide B Constituent of the roots of Angelica acutiloba (Dong Dang Gui). Tokinolide B is found in green vegetables. C24H28O4 380.4767 380.198759384 (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione 81957-73-5 CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11- DZMFTLLDUYBHLI-JAIQZWGSSA-N belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Isobenzofurans Organic compounds Organoheterocyclic compounds Isobenzofurans Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Enol esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Tetrahydrofurans 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Enol ester Hydrocarbon derivative Isobenzofuran Lactone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran logp 5.36 ALOGPS logs -4.80 ALOGPS solubility 6.07e-03 g/l ALOGPS logp 4.97 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.0¹,⁵]undecan]-5'-ene-3,4'-dione ChemAxon average_mass 380.4767 ChemAxon mono_mass 380.198759384 ChemAxon smiles CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC ChemAxon formula C24H28O4 ChemAxon inchi InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11- ChemAxon inchikey DZMFTLLDUYBHLI-JAIQZWGSSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 109.63 ChemAxon polarizability 41.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19844 Specdb::CMs 134446 Specdb::CMs 142180 Specdb::MsMs 70929 Specdb::MsMs 70930 Specdb::MsMs 70931 Specdb::MsMs 129501 Specdb::MsMs 129502 Specdb::MsMs 129503 Specdb::MsMs 2741713 Specdb::MsMs 2741714 Specdb::MsMs 2741715 Specdb::MsMs 2940617 Specdb::MsMs 2940618 Specdb::MsMs 2940619 HMDB30023 #<Reference:0x000055ce30863018> Green vegetables Unknown generic