dibenzyl [(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 160658
• Molecular Formular: C34H37O8P
• Molecular Mass: 604.626541
• Monoisotopic Mass: 604.22260477
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1CO)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H37O8P/c35-21-31-33(37-22-27-13-5-1-6-14-27)34(38-23-28-15-7-2-8-16-28)32(42-31)26-41-43(36,39-24-29-17-9-3-10-18-29)40-25-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32+,33+,34+/m0/s1
• InChIKey: IYRWMYOBDFJOAR-KRFMAMIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162254793
• PubChem CID: 71313414

CALCULATED PROPERTIES

• Acid pKa: 14.587722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.2481856
• LogD (pH = 7.4): 6.2481856
• Log P: 6.2481856
• Molar Refractivity: 162.6838 cm^3
• Polarizability: 64.83799 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - A637860

Protected D-glucitol.