4,9-dimethoxy-7-(pentafluoroethyl)-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 189357
• Molecular Formular: C15H9F5O5
• Molecular Mass: 364.220976
• Monoisotopic Mass: 364.03701449
• SMILES: c12c(oc(C(C(F)(F)F)(F)F)cc2=O)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C15H9F5O5/c1-22-10-6-3-4-24-11(6)13(23-2)12-9(10)7(21)5-8(25-12)14(16,17)15(18,19)20/h3-5H,1-2H3
• InChIKey: OQCOFFPUQSKDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9-dimethoxy-7-(pentafluoroethyl)-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 4,9-dimethoxy-7-(pentafluoroethyl)furo[3,2-g]chromen-5-one

Database IDs

• PubChem SID: 164245267
• PubChem CID: 1323630

CALCULATED PROPERTIES

• Acid pKa: 8.74073
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0141673
• LogD (pH = 7.4): 3.0067613
• Log P: 3.014265
• Molar Refractivity: 74.2442 cm^3
• Polarizability: 27.919441 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds