1.0 2010-04-08 22:14:13 UTC 2019-11-26 03:17:15 UTC FDB019224 Colupox b Isolated from hops. Colupox b is found in alcoholic beverages. Colupox b C25H36O5 416.5503 416.256274262 7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one 7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-isopropyl-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one 36136-11-5 CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3 OIQBFSJIAYCREW-UHFFFAOYSA-N belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Organic compounds Organoheterocyclic compounds Benzofurans Aliphatic heteropolycyclic compounds Cyclic ketones Dialkyl ethers Enols Epoxides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Vinylogous acids Vinylogous esters Aliphatic heteropolycyclic compound Benzofuran Carbonyl group Cyclic ketone Dialkyl ether Enol Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxirane Tetrahydrofuran Vinylogous acid Vinylogous ester logp 3.81 ALOGPS logs -4.66 ALOGPS solubility 9.17e-03 g/l ALOGPS logp 4.68 ChemAxon pka_strongest_acidic 2.61 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one ChemAxon average_mass 416.5503 ChemAxon mono_mass 416.256274262 ChemAxon smiles CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O ChemAxon formula C25H36O5 ChemAxon inchi InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3 ChemAxon inchikey OIQBFSJIAYCREW-UHFFFAOYSA-N ChemAxon polar_surface_area 76.13 ChemAxon refractivity 120.1 ChemAxon polarizability 47.48 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17164 Specdb::CMs 46474 Specdb::CMs 132428 Specdb::CMs 140162 Specdb::MsMs 64635 Specdb::MsMs 64636 Specdb::MsMs 64637 Specdb::MsMs 121851 Specdb::MsMs 121852 Specdb::MsMs 121853 Specdb::MsMs 2339031 Specdb::MsMs 2339032 Specdb::MsMs 2339033 Specdb::MsMs 2624102 Specdb::MsMs 2624103 Specdb::MsMs 2624104 HMDB39598 #<Reference:0x000055ce3261d978> Alcoholic beverages Unknown generic