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

• ChemBase ID: 189335
• Molecular Formular: C17H11F9O6
• Molecular Mass: 482.2512688
• Monoisotopic Mass: 482.04119205
• SMILES: C(C(C1(Oc2c(c(c3c(c2OC)occ3)OC)C(=O)C1)O)(F)F)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H11F9O6/c1-29-9-6-3-4-31-10(6)12(30-2)11-8(9)7(27)5-13(28,32-11)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-4,28H,5H2,1-2H3
• InChIKey: LYIZXAZAVJKRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245245
• PubChem CID: 3270022

CALCULATED PROPERTIES

• Acid pKa: 6.0960827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9843643
• LogD (pH = 7.4): 2.745592
• Log P: 4.0824523
• Molar Refractivity: 83.4234 cm^3
• Polarizability: 32.339115 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds