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

• ChemBase ID: 188988
• Molecular Formular: C15H11F5O6
• Molecular Mass: 382.236256
• Monoisotopic Mass: 382.04757917
• SMILES: C1(C(C(F)(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)F
• InChI: InChI=1S/C15H11F5O6/c1-23-9-6-3-4-25-10(6)12(24-2)11-8(9)7(21)5-13(22,26-11)14(16,17)15(18,19)20/h3-4,22H,5H2,1-2H3
• InChIKey: WFLIXXGKBJIJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244898
• PubChem CID: 609720

CALCULATED PROPERTIES

• Acid pKa: 5.757725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.490208
• LogD (pH = 7.4): 1.0191747
• Log P: 2.6811666
• Molar Refractivity: 74.0874 cm^3
• Polarizability: 28.91369 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds