[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate

• ChemBase ID: 163062
• Molecular Formular: C14H19BrO9
• Molecular Mass: 411.19926
• Monoisotopic Mass: 410.02124419
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Br)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Br)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13+,14+/m1/s1
• InChIKey: CYAYKKUWALRRPA-DGTMBMJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
• Synonyms: α-D-Mannopyranosyl Bromide 2,3,4,6-Tetraacetate; Mannopyranosyl Bromide Tetraacetate; 2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl Bromide; Acetobromomannose; Tetra-O-acetyl-α-D-mannopyranosyl Bromide; Bromo 2,3,4,6-Tetra-O-acetyl-α-D-mannopyranoside(Stabilized with 4% CaCO3)

Database IDs

• CAS Number: 13242-53-0
• PubChem SID: 162257197
• PubChem CID: 11069632

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3887714
• LogD (pH = 7.4): -0.3887714
• Log P: -0.3887714
• Molar Refractivity: 78.8836 cm^3
• Polarizability: 32.837383 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Syrup
• Melting Point: 60-61°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere