methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-bromooxane-2-carboxylate

• ChemBase ID: 162921
• Molecular Formular: C28H23BrO9
• Molecular Mass: 583.38082
• Monoisotopic Mass: 582.05254432
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1C(=O)OC)Br)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1O[C@H](Br)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C28H23BrO9/c1-34-28(33)23-21(37-26(31)18-13-7-3-8-14-18)20(36-25(30)17-11-5-2-6-12-17)22(24(29)35-23)38-27(32)19-15-9-4-10-16-19/h2-16,20-24H,1H3/t20-,21-,22+,23-,24-/m0/s1
• InChIKey: KXTNIKNREDJJSO-LKTXNROYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-bromooxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-bromooxane-2-carboxylate
• Synonyms: 1-Bromo-1-deoxy-2,3,4-tribenzoate α-D-Glucopyranuronic Acid Methyl Ester; Methyl (2,3,4-Tri-O-benzoyl-α-D-glucopyranosyl bromide)uronate; Bromo-2,3,4-tri-O-benzoyl-α-D-glucuronic Acid Methyl Ester

Database IDs

• CAS Number: 103674-69-7
• PubChem SID: 162257056
• PubChem CID: 10076992

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0036144
• LogD (pH = 7.4): 6.0036144
• Log P: 6.0036144
• Molar Refractivity: 136.3801 cm^3
• Polarizability: 53.705315 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White to Beige Solid
• Melting Point: 90-93°C

Safety Information

• Storage Condition: Refrigerator