1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:42 UTC FDB018099 Crispane Isolated from Lasianthaea fruticosa and parsley Petroselinum crispum [DFC]. Crispane is found in herbs and spices and parsley. 8-Daucene-5,10-diol; 10-Angeloyl Crispane Lasidiol angelate C20H32O3 320.4663 320.23514489 (1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate (1S,2S,4aS,8aS)-1-hydroxy-1-isopropyl-4,4a-dimethyl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate 79803-28-4 C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1 NXPBEWQMSGGADR-XUDYDAPFSA-N belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Bicyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homopolycyclic compounds Carbonyl compounds Enoate esters Fatty acid esters Hydrocarbon derivatives Menthane monoterpenoids Monocarboxylic acids and derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound P-menthane monoterpenoid Tertiary alcohol Liquid logp 5.11 ALOGPS logs -4.07 ALOGPS solubility 2.70e-02 g/l ALOGPS logp 5 ChemAxon pka_strongest_acidic 13.36 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 320.4663 ChemAxon mono_mass 320.23514489 ChemAxon smiles C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C ChemAxon formula C20H32O3 ChemAxon inchi InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1 ChemAxon inchikey NXPBEWQMSGGADR-XUDYDAPFSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 94.24 ChemAxon polarizability 37.59 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11296 Specdb::CMs 45985 Specdb::CMs 130389 Specdb::CMs 138123 Specdb::MsMs 79233 Specdb::MsMs 79234 Specdb::MsMs 79235 Specdb::MsMs 139782 Specdb::MsMs 139783 Specdb::MsMs 139784 Specdb::MsMs 3050297 Specdb::MsMs 3050298 Specdb::MsMs 3050299 Specdb::MsMs 3120055 Specdb::MsMs 3120056 Specdb::MsMs 3120057 HMDB38694 #<Reference:0x000055ce305bda48> #<Reference:0x000055ce305bd7a0> Herbs and Spices Unknown generic Parsley Type 1 specific Petroselinum crispum 4043