3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol

• ChemBase ID: 104011
• Molecular Formular: C34H36O6
• Molecular Mass: 540.64604
• Monoisotopic Mass: 540.25118887
• SMILES: OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• Canonical SMILES: OC1OC(COCc2ccccc2)C(C(C1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H36O6/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-35H,21-25H2
• InChIKey: OGOMAWHSXRDAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• IUPAC Traditional name: 3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-ol
• Synonyms: 2,3,4,6-TETRA-O-BENZYL-D-GLUCOPYRANOSE

Database IDs

• CAS Number: 4132-28-9
• PubChem SID: 162091388
• PubChem CID: 563647

CALCULATED PROPERTIES

• Acid pKa: 11.343017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.5378585
• LogD (pH = 7.4): 6.53781
• Log P: 6.5378594
• Molar Refractivity: 153.3786 cm^3
• Polarizability: 60.869534 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02153947

Crystalline Predominantly the α-isomer.