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

• ChemBase ID: 166931
• Molecular Formular: C26H30O9
• Molecular Mass: 486.511
• Monoisotopic Mass: 486.18898254
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OC(=O)C
• InChI: InChI=1S/C26H30O9/c1-17(27)30-16-22-23(31-14-20-10-6-4-7-11-20)24(32-15-21-12-8-5-9-13-21)25(33-18(2)28)26(35-22)34-19(3)29/h4-13,22-26H,14-16H2,1-3H3/t22-,23-,24+,25+,26+/m1/s1
• InChIKey: NBSOZVWQAKGBSC-JMTTVTNBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65827-57-8
• PubChem SID: 162261064
• PubChem CID: 13964987

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1260362
• LogD (pH = 7.4): 3.1260362
• Log P: 3.1260362
• Molar Refractivity: 122.1055 cm^3
• Polarizability: 49.412792 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl acetate; Methanol
• Apperance: White Solid
• Melting Point: 73-75°C