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

• ChemBase ID: 174367
• Molecular Formular: C13H19FO8
• Molecular Mass: 322.2835632
• Monoisotopic Mass: 322.10639579
• SMILES: O1[C@@H]([C@H]([C@H]([C@H]([C@@H]1COC(=O)C)F)OC(=O)C)OC(=O)C)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)F
• InChI: InChI=1S/C13H19FO8/c1-6(15)19-5-9-10(14)11(20-7(2)16)12(21-8(3)17)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1
• InChIKey: DMXZHMAFWXQZAQ-SJHCENCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-4,5-bis(acetyloxy)-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-4,5-bis(acetyloxy)-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
• Synonyms: Methyl 4-Deoxy-4-fluoro-α-D-galactopyranoside 2,3,6-Triacetate; Methyl 2,3,6-Tri-O-acetyl-4-deoxy-4-fluoro-α-D-galactopyranoside

Database IDs

• CAS Number: 32934-08-0
• PubChem SID: 164230277
• PubChem CID: 11782234

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.07494471
• LogD (pH = 7.4): -0.07494471
• Log P: -0.07494471
• Molar Refractivity: 66.437 cm^3
• Polarizability: 27.738138 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Pale Yellow Solid
• Melting Point: 84-85°C

Safety Information

• Storage Warning: Moisture Sensitive