(4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 165935
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: [C@@H]1([C@@H](C(C(OC1CF)O)O)O)O
• Canonical SMILES: FCC1OC(O)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H11FO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m1/s1
• InChIKey: SHFYXYMHVMDNPY-DLABPRKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• Synonyms: 6-Deoxy-6-fluoroglucose; D-Glucose 6-fluorohydrin; 6-Deoxy-6-fluoro-D-glucose

Database IDs

• CAS Number: 4536-08-7
• PubChem SID: 162260068
• PubChem CID: 71315464

CALCULATED PROPERTIES

• Acid pKa: 11.29787
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.041448
• LogD (pH = 7.4): -2.0415022
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.344319 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 120-126°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere