1.0 2010-04-08 22:13:05 UTC 2025-11-19 01:54:22 UTC FDB017441 Zedoarol Constituent of Curcuma zedoaria (zedoary) C15H18O3 246.3016 246.125594442 4a-hydroxy-3,5-dimethyl-8-methylidene-4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[6,5-b]furan-4-one 4a-hydroxy-3,5-dimethyl-8-methylidene-5H,6H,7H,7aH,9H-azuleno[6,5-b]furan-4-one 103994-22-5 CC1CCC2C(=C)CC3=C(C(C)=CO3)C(=O)C12O InChI=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,1,4-6H2,2-3H3 CKDRPCYJCDMPFO-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. Guaianes Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic heteropolycyclic compounds Aryl alkyl ketones Cyclic alcohols and derivatives Cycloheptafurans Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Alcohol Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Cyclic alcohol Cycloheptafuran Furan Guaiane sesquiterpenoid Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol logp 2.06 ALOGPS logs -3.22 ALOGPS solubility 1.48e-01 g/l ALOGPS logp 2.43 ChemAxon pka_strongest_acidic 12.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 4a-hydroxy-3,5-dimethyl-8-methylidene-4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[6,5-b]furan-4-one ChemAxon average_mass 246.3016 ChemAxon mono_mass 246.125594442 ChemAxon smiles CC1CCC2C(=C)CC3=C(C(C)=CO3)C(=O)C12O ChemAxon formula C15H18O3 ChemAxon inchi InChI=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,1,4-6H2,2-3H3 ChemAxon inchikey CKDRPCYJCDMPFO-UHFFFAOYSA-N ChemAxon polar_surface_area 50.44 ChemAxon refractivity 68.71 ChemAxon polarizability 26.76 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18022 Specdb::CMs 45726 Specdb::CMs 133428 Specdb::CMs 141162 Specdb::MsMs 87756 Specdb::MsMs 87757 Specdb::MsMs 87758 Specdb::MsMs 150324 Specdb::MsMs 150325 Specdb::MsMs 150326 Specdb::MsMs 3035570 Specdb::MsMs 3035571 Specdb::MsMs 3035572 Specdb::MsMs 3105146 Specdb::MsMs 3105147 Specdb::MsMs 3105148 HMDB38202 #<Reference:0x000055ce33198eb0>