1.02010-04-08 22:12:06 UTC2018-05-29 01:22:55 UTCFDB015871SesquicineolConstituent of Boronia megastigma (brown boronia)3,7-Epoxy-10-bisabolene3,7-Oxido-10-bisaboleneBISABOL-10-ENE,3,7-OXIDESesquicineoleC15H26O222.3663222.1983654541,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octane90131-02-5CC(C)=CCCC1(C)OC2(C)CCC1CC2InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3BAQRIYKLDIPFQB-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 compoundsDialkyl ethersHydrocarbon derivativesOxacyclic compoundsAliphatic heteropolycyclic compoundDialkyl etherEtherHydrocarbon derivativeOrganic oxygen compoundOrganooxygen compoundOxacycleOxanelogp5.17logs-4.84solubility3.23e-03 g/llogp4.09pka_strongest_basic-4.2iupac1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octaneaverage_mass222.3663mono_mass222.198365454smilesCC(C)=CCCC1(C)OC2(C)CCC1CC2formulaC15H26OinchiInChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3inchikeyBAQRIYKLDIPFQB-UHFFFAOYSA-Npolar_surface_area9.23refractivity69.59polarizability27.98rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs20109Specdb::CMs149635Specdb::MsMs71454Specdb::MsMs71455Specdb::MsMs71456Specdb::MsMs130131Specdb::MsMs130132Specdb::MsMs130133Specdb::MsMs2805717Specdb::MsMs2805718Specdb::MsMs2805719Specdb::MsMs2876933Specdb::MsMs2876934Specdb::MsMs2876935HMDB36908#<Reference:0x0000555676383368>