1.0 2010-04-08 22:05:48 UTC 2019-11-26 02:59:13 UTC FDB003442 (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide Constituent of Inula helenium (elecampane). (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide is found in herbs and spices. (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide C20H28O4 332.4339 332.198759384 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate 6,10-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate CC(C)CC(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C InChI=1S/C20H28O4/c1-12(2)9-19(21)23-17-11-16-15(5)20(22)24-18(16)10-13(3)7-6-8-14(17)4/h8,10,12,16-18H,5-7,9,11H2,1-4H3/b13-10+,14-8+ YDKFFCLOGJQHFQ-KGZUQBBUSA-N belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Germacranolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Germacrane sesquiterpenoids Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacrane sesquiterpenoid Germacranolide Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp 4.56 ALOGPS logs -4.39 ALOGPS solubility 1.36e-02 g/l ALOGPS logp 4.46 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate ChemAxon average_mass 332.4339 ChemAxon mono_mass 332.198759384 ChemAxon smiles CC(C)CC(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C ChemAxon formula C20H28O4 ChemAxon inchi InChI=1S/C20H28O4/c1-12(2)9-19(21)23-17-11-16-15(5)20(22)24-18(16)10-13(3)7-6-8-14(17)4/h8,10,12,16-18H,5-7,9,11H2,1-4H3/b13-10+,14-8+ ChemAxon inchikey YDKFFCLOGJQHFQ-KGZUQBBUSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 94.39 ChemAxon polarizability 37.02 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16299 Specdb::CMs 158432 Specdb::MsMs 73836 Specdb::MsMs 73837 Specdb::MsMs 73838 Specdb::MsMs 133080 Specdb::MsMs 133081 Specdb::MsMs 133082 Specdb::MsMs 2338084 Specdb::MsMs 2338085 Specdb::MsMs 2338086 Specdb::MsMs 2624711 Specdb::MsMs 2624712 Specdb::MsMs 2624713 HMDB31375 #<Reference:0x000055ce2f790d08> Herbs and Spices Unknown generic