1.0 2010-04-08 22:14:13 UTC 2019-11-26 03:17:15 UTC FDB019222 Colupox a Isolated from hops. Colupox a is found in alcoholic beverages. C25H36O5 416.5503 416.256274262 6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one 6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one 18944-21-3 CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3 PJJKEFBNTHAOBF-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 Dihydrofurans Enols Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Tertiary alcohols Vinylogous acids Vinylogous esters Alcohol Aliphatic heteropolycyclic compound Benzofuran Carbonyl group Dihydrofuran Enol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tertiary alcohol Vinylogous acid Vinylogous ester logp 3.42 ALOGPS logs -4.70 ALOGPS solubility 8.40e-03 g/l ALOGPS logp 4.42 ChemAxon pka_strongest_acidic 6.77 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one ChemAxon average_mass 416.5503 ChemAxon mono_mass 416.256274262 ChemAxon smiles CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O ChemAxon formula C25H36O5 ChemAxon inchi InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3 ChemAxon inchikey PJJKEFBNTHAOBF-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 122.87 ChemAxon polarizability 47.57 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21352 Specdb::CMs 46472 Specdb::CMs 154380 Specdb::MsMs 81822 Specdb::MsMs 81823 Specdb::MsMs 81824 Specdb::MsMs 143028 Specdb::MsMs 143029 Specdb::MsMs 143030 Specdb::MsMs 2708090 Specdb::MsMs 2708091 Specdb::MsMs 2708092 Specdb::MsMs 3001102 Specdb::MsMs 3001103 Specdb::MsMs 3001104 HMDB39596 #<Reference:0x000055ce31a4d648> Alcoholic beverages Unknown generic