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

• ChemBase ID: 161956
• Molecular Formular: C21H26O10
• Molecular Mass: 438.42514
• Monoisotopic Mass: 438.15259703
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OCc1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OCc1ccccc1)OC(=O)C
• InChI: InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(27-10-16-8-6-5-7-9-16)20(29-14(3)24)21(31-17)30-15(4)25/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20+,21+/m1/s1
• InChIKey: SJPSXDYBIIGRQJ-MJCUULBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6R)-3,5,6-tris(acetyloxy)-4-(benzyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,5,6-tris(acetyloxy)-4-(benzyloxy)oxan-2-yl]methyl acetate
• Synonyms: 3-O-(Phenylmethyl)-α-D-mannopyranose Tetraacetate; 3-O-Benzyl-1,2,4,6-tetra-O-acetyl-α-D-mannopyranose

Database IDs

• CAS Number: 65827-58-9
• PubChem SID: 162256091
• PubChem CID: 13964975

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1995621
• LogD (pH = 7.4): 1.1995621
• Log P: 1.1995621
• Molar Refractivity: 101.8932 cm^3
• Polarizability: 41.86814 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane,Ethanol ,Ether; Ethyl Acetate; Methanol
• Apperance: Clear colourless oil

Safety Information

• Storage Condition: -20°C Freezer