1.0 2011-09-26 22:56:05 UTC 2025-11-19 02:58:56 UTC FDB029762 5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one Flavouring compound [Flavornet] (-)-Nootkatone C15H22O 218.34 218.167065328 (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one 38427-78-0 [H][C@@]1(CCC2=CC(=O)C[C@]([H])(C)[C@@]2(C)C1)C(C)=C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 WTOYNNBCKUYIKC-SLEUVZQESA-N belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclohexenones Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Eremophilane sesquiterpenoid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound logp 3.89 ALOGPS logs -3.88 ALOGPS solubility 2.88e-02 g/l ALOGPS logp 3.7 ChemAxon pka_strongest_acidic 18.91 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one ChemAxon average_mass 218.34 ChemAxon mono_mass 218.167065328 ChemAxon smiles [H][C@@]1(CCC2=CC(=O)C[C@]([H])(C)[C@@]2(C)C1)C(C)=C ChemAxon formula C15H22O ChemAxon inchi InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 ChemAxon inchikey WTOYNNBCKUYIKC-SLEUVZQESA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 68.07 ChemAxon polarizability 26.04 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1297423 Specdb::MsMs 1297424 Specdb::MsMs 1297425 Specdb::MsMs 1412044 Specdb::MsMs 1412045 Specdb::MsMs 1412046 Specdb::MsMs 3607417 Specdb::MsMs 3607418 Specdb::MsMs 3607419 Specdb::MsMs 3607420 Specdb::MsMs 3607421 Specdb::MsMs 3607422 terpentine