1.0 2010-04-08 22:13:52 UTC 2025-11-19 02:13:34 UTC FDB018698 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one Constituent of flower buds of Tussilago farfara (coltsfoot). 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one is found in tea. (4S,9a)-9-(3-Methylbutanoyloxy)-4-hydroxy-10(14)-oplopen-3-one 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one C20H32O4 336.4657 336.230059512 1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate 1-(1-hydroxyethyl)-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate 348113-04-2 CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3 RJNJFKDVPIFVPQ-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 Carboxylic acid esters Cyclic ketones Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Oplopane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid logp 2.50 ALOGPS logs -3.76 ALOGPS solubility 5.89e-02 g/l ALOGPS logp 3.32 ChemAxon pka_strongest_acidic 15.09 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate ChemAxon average_mass 336.4657 ChemAxon mono_mass 336.230059512 ChemAxon smiles CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C ChemAxon formula C20H32O4 ChemAxon inchi InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3 ChemAxon inchikey RJNJFKDVPIFVPQ-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 93.38 ChemAxon polarizability 38.31 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22354 Specdb::CMs 46302 Specdb::CMs 155403 Specdb::MsMs 73599 Specdb::MsMs 73600 Specdb::MsMs 73601 Specdb::MsMs 132813 Specdb::MsMs 132814 Specdb::MsMs 132815 Specdb::MsMs 2835003 Specdb::MsMs 2835004 Specdb::MsMs 2835005 Specdb::MsMs 2870852 Specdb::MsMs 2870853 Specdb::MsMs 2870854 HMDB39171 #<Reference:0x000055ce3266d568> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442