1.0 2010-04-08 22:05:11 UTC 2019-11-26 02:56:49 UTC FDB001974 Tricyclodehydroisohumulone Constituent of hops. Tricyclodehydroisohumulone is found in alcoholic beverages. C21H28O5 360.444 360.193674006 5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0¹,⁵]undecane-2,4,6-trione 5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0¹,⁵]undecane-2,4,6-trione 56143-68-1 CC(C)CC(=O)C1C(=O)C2(O)C(=O)CC3C(C)(C)C(CC23C1=O)C(C)=C InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,16,26H,3,7-9H2,1-2,4-6H3 MFJWBSPRMQOETE-UHFFFAOYSA-N belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton. Angular triquinanes Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Beta-diketones Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Organic oxides Tertiary alcohols 1,3-dicarbonyl compound 1,3-diketone Alcohol Aliphatic homopolycyclic compound Angular triquinane sesquiterpenoid Carbonyl group Cyclic alcohol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol logp 2.46 ALOGPS logs -3.22 ALOGPS solubility 2.16e-01 g/l ALOGPS melting_point Mp 163° logp 3.76 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.0¹,⁵]undecane-2,4,6-trione ChemAxon average_mass 360.444 ChemAxon mono_mass 360.193674006 ChemAxon smiles CC(C)CC(=O)C1C(=O)C2(O)C(=O)CC3C(C)(C)C(CC23C1=O)C(C)=C ChemAxon formula C21H28O5 ChemAxon inchi InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,16,26H,3,7-9H2,1-2,4-6H3 ChemAxon inchikey MFJWBSPRMQOETE-UHFFFAOYSA-N ChemAxon polar_surface_area 88.51 ChemAxon refractivity 96.19 ChemAxon polarizability 38.5 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15269 Specdb::CMs 41797 Specdb::CMs 147608 Specdb::MsMs 64419 Specdb::MsMs 64420 Specdb::MsMs 64421 Specdb::MsMs 121563 Specdb::MsMs 121564 Specdb::MsMs 121565 Specdb::MsMs 2757420 Specdb::MsMs 2757421 Specdb::MsMs 2757422 Specdb::MsMs 2948028 Specdb::MsMs 2948029 Specdb::MsMs 2948030 HMDB30165 #<Reference:0x000055ce328889b0> Alcoholic beverages Unknown generic