(2R,3R,4S,5R)-4-fluoro-2,3,5,6-tetrahydroxyhexanal

• ChemBase ID: 99571
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)F)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)F)O
• InChI: InChI=1S/C6H11FO5/c7-5(3(10)1-8)6(12)4(11)2-9/h2-6,8,10-12H,1H2/t3-,4+,5+,6-/m1/s1
• InChIKey: GCEGLMFBNPWYQO-DPYQTVNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-4-fluoro-2,3,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: (2R,3R,4S,5R)-4-fluoro-2,3,5,6-tetrahydroxyhexanal
• Synonyms: 4-Deoxy-4-fluoro-D-glucose

Database IDs

• CAS Number: 29218-07-3
• MDL Number: MFCD00069169
• PubChem SID: 162085834
• PubChem CID: 57368207

CALCULATED PROPERTIES

• Acid pKa: 11.298033
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.6772695
• LogD (pH = 7.4): -2.6773236
• Log P: -2.6772687
• Molar Refractivity: 35.6535 cm^3
• Polarizability: 14.437775 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-190°C

Safety Information

• Storage Warning: Irritant