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

• ChemBase ID: 169141
• Molecular Formular: C7H13FO6
• Molecular Mass: 212.1729232
• Monoisotopic Mass: 212.06961636
• SMILES: C1([C@H]([C@@H](C(C(O1)(O)CF)O)O)O)CO
• Canonical SMILES: OCC1OC(O)(CF)C([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H13FO6/c8-2-7(13)6(12)5(11)4(10)3(1-9)14-7/h3-6,9-13H,1-2H2/t3?,4-,5-,6?,7?/m1/s1
• InChIKey: WPIQISZVEADZMX-AHCVODQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S)-2-(fluoromethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (4R,5S)-2-(fluoromethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• Synonyms: 1-Deoxy-1-fluoro-D-manno-2-heptulose; 1-Fluoro D-Mannoheptulose(α,β-Mixture)

Database IDs

• CAS Number: 1357098-71-5
• PubChem SID: 162263273
• PubChem CID: 46781617

CALCULATED PROPERTIES

• Acid pKa: 10.003373
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.497256
• LogD (pH = 7.4): -2.4983225
• Log P: -2.4972425
• Molar Refractivity: 40.6312 cm^3
• Polarizability: 16.858606 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593000

A Mannoheptulose derivative.