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

• ChemBase ID: 161385
• 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)OCc1ccccc1)OC(=O)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OCc2ccccc2)O[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C36H38O7/c1-27(37)42-35-34(40-24-30-18-10-4-11-19-30)33(39-23-29-16-8-3-9-17-29)32(26-38-22-28-14-6-2-7-15-28)43-36(35)41-25-31-20-12-5-13-21-31/h2-21,32-36H,22-26H2,1H3/t32-,33+,34+,35-,36-/m1/s1
• InChIKey: VFPYLVFMSKNGCQ-FGZSBDNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl acetate
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl acetate
• Synonyms: Phenylmethyl 3,4,6-tris-O-(Phenylmethyl)-β-D-galactopyranoside Acetate; Benzyl 2-O-Acetyl-3,4,6-Tri-O-benzyl-β-D-galactopyranoside

Database IDs

• CAS Number: 61820-03-9
• PubChem SID: 162255520
• PubChem CID: 71313762

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: 64.692474 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Hexane
• Apperance: White Crystalline Solid
• Melting Point: 96-98°C