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

• ChemBase ID: 166786
• Molecular Formular: C31H34O8
• Molecular Mass: 534.59686
• Monoisotopic Mass: 534.22536805
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=O)C)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H34O8/c1-22(32)34-21-27-28(35-18-24-12-6-3-7-13-24)29(36-19-25-14-8-4-9-15-25)30(31(39-27)38-23(2)33)37-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28-,29+,30+,31-/m1/s1
• InChIKey: IFCAMEQHKHEHBS-ZOROSQJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6S)-6-(acetyloxy)-3,4,5-tris(benzyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6S)-6-(acetyloxy)-3,4,5-tris(benzyloxy)oxan-2-yl]methyl acetate
• Synonyms: 2,3,4-Tris-O-(phenylmethyl)-α-D-mannopyranose 1,6-Diacetate; 1,6-Di-O-acetyl-2,3,4-tri-O-benzyl-α-D-mannopyranose

Database IDs

• CAS Number: 65556-30-1
• PubChem SID: 162260919
• PubChem CID: 71315880

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0525103
• LogD (pH = 7.4): 5.0525103
• Log P: 5.0525103
• Molar Refractivity: 142.3178 cm^3
• Polarizability: 57.026714 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; warm Ethanol
• Apperance: White Solid
• Melting Point: 98-100°C

Safety Information

• Storage Condition: -20°C Freezer