dibenzyl [(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-({[bis(benzyloxy)phosphoryl]oxy}methyl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 160657
• Molecular Formular: C48H50O11P2
• Molecular Mass: 864.851522
• Monoisotopic Mass: 864.28283568
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1COP(=O)(OCc1ccccc1)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)OC[C@@H]1O[C@@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C48H50O11P2/c49-60(53-33-41-23-11-3-12-24-41,54-34-42-25-13-4-14-26-42)57-37-45-47(51-31-39-19-7-1-8-20-39)48(52-32-40-21-9-2-10-22-40)46(59-45)38-58-61(50,55-35-43-27-15-5-16-28-43)56-36-44-29-17-6-18-30-44/h1-30,45-48H,31-38H2/t45-,46+,47-,48-/m1/s1
• InChIKey: OSYHWLAHXOCABN-SYRQOENSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl [(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-({[bis(benzyloxy)phosphoryl]oxy}methyl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dibenzyl [(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-{[(dibenzyloxyphosphoryl)oxy]methyl}oxolan-2-yl]methyl phosphate
• Synonyms: 2,5-Anhydro-3,4-dibenzyl-D-glucitol-1,6-bis-(dibenzylphosphate)

Database IDs

• PubChem SID: 162254792
• PubChem CID: 71313413

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.329487
• LogD (pH = 7.4): 10.329487
• Log P: 10.329487
• Molar Refractivity: 231.7465 cm^3
• Polarizability: 92.44007 Å^3
• Polar Surface Area: 117.21 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - A637855

Protected Phospho-D-glucitol.