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

• ChemBase ID: 92283
• Molecular Formular: C14H19BrO9
• Molecular Mass: 411.19926
• Monoisotopic Mass: 410.02124419
• SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1Br)OC(=O)C)OC(=O)C)OC(=O)C)COC(=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-XGFWRYKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
• Synonyms: 1-Bromo-2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranose

Database IDs

• CAS Number: 572-09-8
• MDL Number: MFCD00063254
• PubChem SID: 162078981
• PubChem CID: 71299588

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

• Melting Point: 89-90°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store at -20°C/Store under Argon

DETAILS

Apollo Scientific Ltd - OR8800T

Stabilised with 2% calcium carbonate