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

• ChemBase ID: 188782
• Molecular Formular: C14H9F3O5
• Molecular Mass: 314.2134696
• Monoisotopic Mass: 314.04020805
• SMILES: c12c(oc(cc2=O)C(F)(F)F)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(F)(F)F
• InChI: InChI=1S/C14H9F3O5/c1-19-10-6-3-4-21-11(6)13(20-2)12-9(10)7(18)5-8(22-12)14(15,16)17/h3-5H,1-2H3
• InChIKey: NSYPJSPCYBZGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244692
• PubChem CID: 799827

CALCULATED PROPERTIES

• Acid pKa: 7.8370595
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3125196
• LogD (pH = 7.4): 2.2439566
• Log P: 2.3136225
• Molar Refractivity: 69.5762 cm^3
• Polarizability: 26.315523 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