12-hydroxy-2,8-dimethoxy-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one

• ChemBase ID: 188853
• Molecular Formular: C14H11F3O6
• Molecular Mass: 332.2287496
• Monoisotopic Mass: 332.05077273
• SMILES: c12c(OC(CC2=O)(C(F)(F)F)O)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(F)(F)F
• InChI: InChI=1S/C14H11F3O6/c1-20-9-6-3-4-22-10(6)12(21-2)11-8(9)7(18)5-13(19,23-11)14(15,16)17/h3-4,19H,5H2,1-2H3
• InChIKey: AFRKOYFFPJYBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxy-2,8-dimethoxy-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one
• IUPAC Traditional name: 12-hydroxy-2,8-dimethoxy-12-(trifluoromethyl)-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one

Database IDs

• PubChem SID: 164244763
• PubChem CID: 2918544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2185359
• LogD (pH = 7.4): -0.64311284
• Log P: 1.980524
• Molar Refractivity: 69.4194 cm^3
• Polarizability: 27.287424 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.820937

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds