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

• ChemBase ID: 159473
• Molecular Formular: C36H38O7
• Molecular Mass: 582.68272
• Monoisotopic Mass: 582.26175356
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H38O7/c1-27(37)42-36-35(41-25-31-20-12-5-13-21-31)34(40-24-30-18-10-4-11-19-30)33(39-23-29-16-8-3-9-17-29)32(43-36)26-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33+,34+,35-,36-/m1/s1
• InChIKey: YYFLBSFJOGQSRA-FGZSBDNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl acetate
• Synonyms: 1-Acetate-2,3,4,6-tetrakis-O-(phenylmethyl)-β-D-galactopyranose; 2,3,4,6-Tetra-O-benzyl-β-D-galactopyranose Acetate; 1-O-Acetyl- 2,3,4,6-tetra-O-benzyl-β-D-galactopyranose

Database IDs

• CAS Number: 3866-62-4
• PubChem SID: 162253608
• PubChem CID: 13833672

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.978985
• LogD (pH = 7.4): 6.978985
• Log P: 6.978985
• Molar Refractivity: 162.5301 cm^3
• Polarizability: 64.69249 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol,
• Apperance: White Crystalline Solid
• Melting Point: 100-101°C