1.02010-04-08 22:13:05 UTC2018-05-29 01:31:45 UTCFDB017441ZedoarolConstituent of Curcuma zedoaria (zedoary)C15H18O3246.3016246.1255944424a-hydroxy-3,5-dimethyl-8-methylidene-4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[6,5-b]furan-4-one4a-hydroxy-3,5-dimethyl-8-methylidene-5H,6H,7H,7aH,9H-azuleno[6,5-b]furan-4-one103994-22-5CC1CCC2C(=C)CC3=C(C(C)=CO3)C(=O)C12OInChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3CKDRPCYJCDMPFO-UHFFFAOYSA-N belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.GuaianesOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAromatic heteropolycyclic compoundsAryl alkyl ketonesCyclic alcohols and derivativesCycloheptafuransFuransHeteroaromatic compoundsHydrocarbon derivativesOrganic oxidesOxacyclic compoundsTertiary alcoholsAlcoholAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneCyclic alcoholCycloheptafuranFuranGuaiane sesquiterpenoidHeteroaromatic compoundHydrocarbon derivativeKetoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleTertiary alcohollogp2.06logs-3.22solubility1.48e-01 g/llogp2.43pka_strongest_acidic12.46pka_strongest_basic-3.7iupac4a-hydroxy-3,5-dimethyl-8-methylidene-4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[6,5-b]furan-4-oneaverage_mass246.3016mono_mass246.125594442smilesCC1CCC2C(=C)CC3=C(C(C)=CO3)C(=O)C12OformulaC15H18O3inchiInChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3inchikeyCKDRPCYJCDMPFO-UHFFFAOYSA-Npolar_surface_area50.44refractivity68.71polarizability26.76rotatable_bond_count0acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::CMs18022Specdb::CMs45726Specdb::CMs133428Specdb::CMs141162Specdb::MsMs87756Specdb::MsMs87757Specdb::MsMs87758Specdb::MsMs150324Specdb::MsMs150325Specdb::MsMs150326Specdb::MsMs3035570Specdb::MsMs3035571Specdb::MsMs3035572Specdb::MsMs3105146Specdb::MsMs3105147Specdb::MsMs3105148HMDB38202#<Reference:0x0000555675f2b248>