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

• ChemBase ID: 189156
• Molecular Formular: C14H10F2O5
• Molecular Mass: 296.2230064
• Monoisotopic Mass: 296.04962986
• SMILES: c12c(oc(cc2=O)C(F)F)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(F)F
• InChI: InChI=1S/C14H10F2O5/c1-18-10-6-3-4-20-11(6)13(19-2)12-9(10)7(17)5-8(21-12)14(15)16/h3-5,14H,1-2H3
• InChIKey: PEBXITNRCTVMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245066
• PubChem CID: 762926

CALCULATED PROPERTIES

• Acid pKa: 10.129454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8248544
• LogD (pH = 7.4): 1.8242658
• Log P: 1.8248619
• Molar Refractivity: 68.6865 cm^3
• Polarizability: 26.450289 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds