1.0 2010-04-08 22:09:21 UTC 2018-05-28 22:25:19 UTC FDB010878 3-Oxo-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide Constituent of Petasites japonicus (sweet coltsfoot). 3-Oxo-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide C20H26O5 346.4174 346.178023942 3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 3,4a,5-trimethyl-2,6-dioxo-4H,5H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 199675-14-4 C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(=O)C(C)C12C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-13,15,17H,7-9H2,1-5H3/b10-6+ XAFKFWYINJYQAJ-UXBLZVDNSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Butenolides Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hydrocarbon derivatives Lactones Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Terpene lactone logp 3.22 ALOGPS logs -3.90 ALOGPS solubility 4.36e-02 g/l ALOGPS logp 3.9 ChemAxon pka_strongest_acidic 14.23 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 346.4174 ChemAxon mono_mass 346.178023942 ChemAxon smiles C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(=O)C(C)C12C ChemAxon formula C20H26O5 ChemAxon inchi InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-13,15,17H,7-9H2,1-5H3/b10-6+ ChemAxon inchikey XAFKFWYINJYQAJ-UXBLZVDNSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 93.01 ChemAxon polarizability 37.26 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17496 Specdb::CMs 174410 Specdb::MsMs 104484 Specdb::MsMs 104485 Specdb::MsMs 104486 Specdb::MsMs 170784 Specdb::MsMs 170785 Specdb::MsMs 170786 Specdb::MsMs 2265084 Specdb::MsMs 2265085 Specdb::MsMs 2265086 Specdb::MsMs 3074376 Specdb::MsMs 3074377 Specdb::MsMs 3074378 HMDB32896 #<Reference:0x000055ce31d9c8f8>