(4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol

• ChemBase ID: 301256
• Molecular Formular: C27H30O5
• Molecular Mass: 434.5241
• Monoisotopic Mass: 434.20932406
• SMILES: C(c1ccccc1)O[C@@H]1CC(O)O[C@@H]([C@H]1OCc1ccccc1)COCc1ccccc1
• Canonical SMILES: OC1O[C@H](COCc2ccccc2)[C@H]([C@@H](C1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H30O5/c28-26-16-24(30-18-22-12-6-2-7-13-22)27(31-19-23-14-8-3-9-15-23)25(32-26)20-29-17-21-10-4-1-5-11-21/h1-15,24-28H,16-20H2/t24-,25-,26?,27+/m1/s1
• InChIKey: PDGHLARNGSMEJE-GWDBROLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• IUPAC Traditional name: (4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• Synonyms: 3,4,6-Tri-O-benzyl-2-deoxy-D-glucopyranose

Database IDs

• CAS Number: 132732-60-6
• MDL Number: MFCD06797170

CALCULATED PROPERTIES

• Acid pKa: 12.374186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0708976
• LogD (pH = 7.4): 5.0708933
• Log P: 5.0708976
• Molar Refractivity: 122.5041 cm^3
• Polarizability: 48.740288 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%