4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 188751
• Molecular Formular: C15H10F4O5
• Molecular Mass: 346.2305128
• Monoisotopic Mass: 346.0464363
• SMILES: c12c(oc(C(C(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
• InChI: InChI=1S/C15H10F4O5/c1-21-10-6-3-4-23-11(6)13(22-2)12-9(10)7(20)5-8(24-12)15(18,19)14(16)17/h3-5,14H,1-2H3
• InChIKey: LHCCLHVFRFTXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)furo[3,2-g]chromen-5-one

Database IDs

• PubChem SID: 164244661
• PubChem CID: 904636

CALCULATED PROPERTIES

• Acid pKa: 9.194157
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5254483
• LogD (pH = 7.4): 2.521073
• Log P: 2.5255046
• Molar Refractivity: 73.3545 cm^3
• Polarizability: 27.993734 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