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

• ChemBase ID: 159145
• Molecular Formular: C36H36O8
• Molecular Mass: 596.66624
• Monoisotopic Mass: 596.24101811
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COCc1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)OC1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H36O8/c1-26(37)42-36-34(44-35(38)30-20-12-5-13-21-30)33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(43-36)25-39-22-27-14-6-2-7-15-27/h2-21,31-34,36H,22-25H2,1H3/t31-,32+,33+,34-,36?/m1/s1
• InChIKey: PWSSOQXNYDHSCA-YHVGSXOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• IUPAC Traditional name: (3R,4S,5S,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• Synonyms: 1-O-Acetyl-2-O-benzoyl-3,4,6-O-tribenzyl-D-galactopyranoside

Database IDs

• PubChem SID: 162253280
• PubChem CID: 71312825

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.1066847
• LogD (pH = 7.4): 7.1066847
• Log P: 7.1066847
• Molar Refractivity: 162.9883 cm^3
• Polarizability: 64.74098 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 93-94°C