1.0 2010-04-08 22:15:16 UTC 2025-11-19 02:33:52 UTC FDB020804 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate Constituent of Tussilago farfara (coltsfoot). 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate is found in tea. (4S,9a)-9-(3-Methyl-2E-butenoyloxy)-4-hydroxy-10(14)-oplopen-3-one 4-acetate 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate C22H32O5 376.4865 376.224974134 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate 1-[1-(acetyloxy)ethyl]-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbut-2-enoate 147742-09-4 CC(C)C1CC(OC(=O)C=C(C)C)C(=C)C2CC(=O)C(C(C)OC(C)=O)C12 InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3 VUQPPZBQPRNJCH-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic 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 Hydrocarbon derivative Ketone Oplopane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 3.55 ALOGPS logs -4.89 ALOGPS solubility 4.87e-03 g/l ALOGPS logp 3.95 ChemAxon pka_strongest_acidic 19.17 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate ChemAxon average_mass 376.4865 ChemAxon mono_mass 376.224974134 ChemAxon smiles CC(C)C1CC(OC(=O)C=C(C)C)C(=C)C2CC(=O)C(C(C)OC(C)=O)C12 ChemAxon formula C22H32O5 ChemAxon inchi InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3 ChemAxon inchikey VUQPPZBQPRNJCH-UHFFFAOYSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 103.36 ChemAxon polarizability 41.89 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21690 Specdb::CMs 136729 Specdb::CMs 144463 Specdb::MsMs 314227 Specdb::MsMs 314228 Specdb::MsMs 314229 Specdb::MsMs 359947 Specdb::MsMs 359948 Specdb::MsMs 359949 Specdb::MsMs 2831401 Specdb::MsMs 2831402 Specdb::MsMs 2831403 Specdb::MsMs 2847287 Specdb::MsMs 2847288 Specdb::MsMs 2847289 HMDB40956 #<Reference:0x000055ce31950ba0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442