2-{[3-(difluoromethoxy)phenyl](3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl}-3-hydroxy-6-methyl-4H-pyran-4-one

• ChemBase ID: 227543
• Molecular Formular: C20H16F2O7
• Molecular Mass: 406.3336464
• Monoisotopic Mass: 406.08640929
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(OC(F)F)ccc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: FC(Oc1cccc(c1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O)F
• InChI: InChI=1S/C20H16F2O7/c1-9-6-13(23)16(25)18(27-9)15(19-17(26)14(24)7-10(2)28-19)11-4-3-5-12(8-11)29-20(21)22/h3-8,15,20,25-26H,1-2H3
• InChIKey: ABLKXRHWONATQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(difluoromethoxy)phenyl](3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl}-3-hydroxy-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-{[3-(difluoromethoxy)phenyl](3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl}-3-hydroxy-6-methylpyran-4-one

Database IDs

• PubChem SID: 164283453
• PubChem CID: 71754673

CALCULATED PROPERTIES

• Acid pKa: 8.372091
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.053452
• LogD (pH = 7.4): 3.0092356
• Log P: 3.0540347
• Molar Refractivity: 103.4649 cm^3
• Polarizability: 36.76878 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds