(2S,3R,4R,5S)-2,4,5-tris(acetyloxy)-1,6-dibromohexan-3-yl acetate

• ChemBase ID: 178194
• Molecular Formular: C14H20Br2O8
• Molecular Mass: 476.1118
• Monoisotopic Mass: 473.9524916
• SMILES: BrC[C@H]([C@@H]([C@H]([C@@H](CBr)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: BrC[C@H]([C@@H]([C@H]([C@H](OC(=O)C)CBr)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20Br2O8/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h11-14H,5-6H2,1-4H3/t11-,12-,13+,14+/m1/s1
• InChIKey: UKPLTNPGLVFJHC-MQYQWHSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2,4,5-tris(acetyloxy)-1,6-dibromohexan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4R,5S)-2,4,5-tris(acetyloxy)-1,6-dibromohexan-3-yl acetate
• Synonyms: Acetic Acid 2,5-Diacetoxy-6-acetoxymethyl-3-(2,2,2-trifluoro-acetylamino)-tetrahydro-pyran-4-yl Ester; 1,3,4,6-Tetra-O-acetyl-2-deoxy-2-trifluoracetamido-D-glucose

Database IDs

• CAS Number: 7139-63-1
• PubChem SID: 164234104
• PubChem CID: 71752381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.114657
• LogD (pH = 7.4): 1.114657
• Log P: 1.114657
• Molar Refractivity: 87.0786 cm^3
• Polarizability: 35.73905 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid
• Melting Point: 164-165°C