[(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5,6-difluorooxan-2-yl]methyl acetate

• ChemBase ID: 168965
• Molecular Formular: C12H16F2O7
• Molecular Mass: 310.2480464
• Monoisotopic Mass: 310.08640929
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)F)F)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)F
• InChI: InChI=1S/C12H16F2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9-,10-,11-,12?/m1/s1
• InChIKey: OZIWIFNLCSFOGJ-PRFVCTMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5,6-difluorooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5,6-difluorooxan-2-yl]methyl acetate
• Synonyms: 2-Deoxy-2-fluoro-D-glucopyranosyl Fluoride Triacetate; Fluoro 2-Deoxy-2-fluoro-3,4,6-tri-O-acetyl-D-glucose

Database IDs

• CAS Number: 86786-39-2
• PubChem SID: 162263097
• PubChem CID: 54177387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.042259637
• LogD (pH = 7.4): 0.042259637
• Log P: 0.042259637
• Molar Refractivity: 60.3049 cm^3
• Polarizability: 25.058542 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 75-80°C

Safety Information

• Storage Condition: -20°C Freezer