1.0 2010-04-08 22:12:03 UTC 2018-05-29 01:21:54 UTC FDB015775 Cascarillone Constituent of oil of Croton eleuteria (cascarilla) Cascarillone C20H30O2 302.451 302.224580204 8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-decahydronaphthalen-2-one 8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-hexahydro-1H-naphthalen-2-one 59742-40-4 CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1 InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3 SXSAPQYSINCHJK-UHFFFAOYSA-N belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Colensane and clerodane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic heteropolycyclic compounds Cyclic ketones Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Aromatic heteropolycyclic compound Carbonyl group Clerodane diterpenoid Cyclic ketone Furan Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 5.48 ALOGPS logs -4.71 ALOGPS solubility 5.95e-03 g/l ALOGPS logp 5.11 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-decahydronaphthalen-2-one ChemAxon average_mass 302.451 ChemAxon mono_mass 302.224580204 ChemAxon smiles CC1CCC2(C)C(C)CC(=O)CC2C1(C)CCC1=COC=C1 ChemAxon formula C20H30O2 ChemAxon inchi InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3 ChemAxon inchikey SXSAPQYSINCHJK-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 89.15 ChemAxon polarizability 35.64 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19797 Specdb::CMs 149713 Specdb::MsMs 83604 Specdb::MsMs 83605 Specdb::MsMs 83606 Specdb::MsMs 145248 Specdb::MsMs 145249 Specdb::MsMs 145250 Specdb::MsMs 2753509 Specdb::MsMs 2753510 Specdb::MsMs 2753511 Specdb::MsMs 2952306 Specdb::MsMs 2952307 Specdb::MsMs 2952308 HMDB36826 #<Reference:0x000055ce32a1c970>