(2R,3R,4S,5R)-1,6-dibromohexane-2,3,4,5-tetrol

• ChemBase ID: 84844
• Molecular Formular: C6H12Br2O4
• Molecular Mass: 307.96508
• Monoisotopic Mass: 305.91023286
• SMILES: O[C@H]([C@@H]([C@@H](O)CBr)O)[C@@H](O)CBr
• Canonical SMILES: BrC[C@@H]([C@H]([C@H]([C@H](CBr)O)O)O)O
• InChI: InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6+/m0/s1
• InChIKey: VFKZTMPDYBFSTM-OMMKOOBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-1,6-dibromohexane-2,3,4,5-tetrol
• IUPAC Traditional name: (2R,3R,4S,5R)-1,6-dibromohexane-2,3,4,5-tetrol
• Synonyms: 1,6-dibromohexane-2,3,4,5-tetraol

Database IDs

• MDL Number: MFCD00205295
• PubChem SID: 162071960
• PubChem CID: 71299488

CALCULATED PROPERTIES

• Acid pKa: 12.628263
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.64984465
• LogD (pH = 7.4): -0.64984715
• Log P: -0.6498446
• Molar Refractivity: 50.4726 cm^3
• Polarizability: 20.44583 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true