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

• ChemBase ID: 189046
• Molecular Formular: C15H12F4O6
• Molecular Mass: 364.2457928
• Monoisotopic Mass: 364.05700098
• SMILES: C1(C(C(F)F)(F)F)(Oc2c(c(c3c(c2OC)occ3)OC)C(=O)C1)O
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(C(F)F)(F)F
• InChI: InChI=1S/C15H12F4O6/c1-22-9-6-3-4-24-10(6)12(23-2)11-8(9)7(20)5-14(21,25-11)15(18,19)13(16)17/h3-4,13,21H,5H2,1-2H3
• InChIKey: KTXTWPVUDSUHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244956
• PubChem CID: 3748534

CALCULATED PROPERTIES

• Acid pKa: 6.218617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1164567
• LogD (pH = 7.4): 0.9712025
• Log P: 2.1924062
• Molar Refractivity: 73.1977 cm^3
• Polarizability: 28.975409 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds