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

• ChemBase ID: 189178
• Molecular Formular: C16H11F7O6
• Molecular Mass: 432.2437624
• Monoisotopic Mass: 432.04438561
• SMILES: C(C1(Oc2c(c(c3c(c2OC)occ3)OC)C(=O)C1)O)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H11F7O6/c1-26-9-6-3-4-28-10(6)12(27-2)11-8(9)7(24)5-13(25,29-11)14(17,18)15(19,20)16(21,22)23/h3-4,25H,5H2,1-2H3
• InChIKey: YOOBVPCHJTZLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245088
• PubChem CID: 3253743

CALCULATED PROPERTIES

• Acid pKa: 6.060651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.276322
• LogD (pH = 7.4): 2.0113118
• Log P: 3.3818095
• Molar Refractivity: 78.7554 cm^3
• Polarizability: 30.603792 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds