1.0 2010-04-08 22:15:18 UTC 2019-11-26 03:19:34 UTC FDB020862 (1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide Constituent of Helianthus subspecies (1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide is found in fats and oils. (1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide C20H26O7 378.4162 378.167853186 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3aH,4H,5H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate 166528-79-6 CCC(C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h6-8,11,15-17,21,25H,3,5,9-10H2,1-2,4H3/b7-6-,13-8- CUICTWWBLRZLES-DGOUITMESA-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 Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Germacrane sesquiterpenoids Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacrane sesquiterpenoid Germacranolide Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp 0.88 ALOGPS logs -2.82 ALOGPS solubility 5.76e-01 g/l ALOGPS logp 1.75 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate ChemAxon average_mass 378.4162 ChemAxon mono_mass 378.167853186 ChemAxon smiles CCC(C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12 ChemAxon formula C20H26O7 ChemAxon inchi InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h6-8,11,15-17,21,25H,3,5,9-10H2,1-2,4H3/b7-6-,13-8- ChemAxon inchikey CUICTWWBLRZLES-DGOUITMESA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 98.74 ChemAxon polarizability 38.33 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25117 Specdb::CMs 47061 Specdb::CMs 165518 Specdb::MsMs 321679 Specdb::MsMs 321680 Specdb::MsMs 321681 Specdb::MsMs 369355 Specdb::MsMs 369356 Specdb::MsMs 369357 Specdb::MsMs 2474882 Specdb::MsMs 2474883 Specdb::MsMs 2474884 Specdb::MsMs 2490674 Specdb::MsMs 2490675 Specdb::MsMs 2490676 HMDB41002 #<Reference:0x000055ce330c8e18> Fats and oils Unknown generic