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

• ChemBase ID: 189171
• Molecular Formular: C17H9F9O5
• Molecular Mass: 464.2359888
• Monoisotopic Mass: 464.03062737
• SMILES: C(C(c1oc2c(c(c3c(c2OC)occ3)OC)c(=O)c1)(F)F)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H9F9O5/c1-28-10-6-3-4-30-11(6)13(29-2)12-9(10)7(27)5-8(31-12)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-5H,1-2H3
• InChIKey: BVUOXVSHTGNMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245081
• PubChem CID: 1789495

CALCULATED PROPERTIES

• Acid pKa: 9.072849
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.415565
• LogD (pH = 7.4): 4.4166803
• Log P: 4.4155507
• Molar Refractivity: 83.5802 cm^3
• Polarizability: 31.321444 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds