1.02010-04-08 22:15:18 UTC2019-11-26 03:19:34 UTCFDB020863VulgarolideConstituent of Tanacetum vulgare (tansy). Vulgarolide is found in herbs and spices.C15H20O5280.3163280.1310737514-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0²,⁶]pentadecane-4,9-dione14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0²,⁶]pentadecane-4,9-dione120674-40-0CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3LBKCMFUBEOROEX-UHFFFAOYSA-N belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.OxanesOrganic compoundsOrganoheterocyclic compoundsOxanesAliphatic heteropolycyclic compoundsCyclic ketonesEnoate estersGamma butyrolactonesHemiacetalsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsTetrahydrofuransAliphatic heteropolycyclic compoundAlpha,beta-unsaturated carboxylic esterCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneEnoate esterGamma butyrolactoneHemiacetalHydrocarbon derivativeKetoneLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycleOxaneTetrahydrofuranlogp0.23logs-1.52solubility8.44e+00 g/llogp1.52pka_strongest_acidic12.46pka_strongest_basic-3.9iupac14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.0²,⁶]pentadecane-4,9-dioneaverage_mass280.3163mono_mass280.13107375smilesCC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2formulaC15H20O5inchiInChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3inchikeyLBKCMFUBEOROEX-UHFFFAOYSA-Npolar_surface_area72.83refractivity69.73polarizability28.95rotatable_bond_count0acceptor_count4donor_count1physiological_charge0formal_charge0Specdb::CMs15281Specdb::CMs47062Specdb::CMs161963Specdb::NmrOneD44442Specdb::NmrOneD44443Specdb::NmrOneD44444Specdb::NmrOneD44445Specdb::NmrOneD44446Specdb::NmrOneD44447Specdb::NmrOneD44448Specdb::NmrOneD44449Specdb::NmrOneD44450Specdb::NmrOneD44451Specdb::NmrOneD44452Specdb::NmrOneD44453Specdb::NmrOneD44454Specdb::NmrOneD44455Specdb::NmrOneD44456Specdb::NmrOneD44457Specdb::NmrOneD44458Specdb::NmrOneD44459Specdb::NmrOneD44460Specdb::NmrOneD44461Specdb::MsMs299905Specdb::MsMs299906Specdb::MsMs299907Specdb::MsMs342043Specdb::MsMs342044Specdb::MsMs342045Specdb::MsMs2724962Specdb::MsMs2724963Specdb::MsMs2724964Specdb::MsMs2957340Specdb::MsMs2957341Specdb::MsMs2957342HMDB41003#<Reference:0x0000555675e416c0>Herbs and SpicesUnknowngeneric