(3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-one

• ChemBase ID: 70311
• Molecular Formular: C34H34O6
• Molecular Mass: 538.63016
• Monoisotopic Mass: 538.23553881
• SMILES: C1(=O)[C@@H]([C@H]([C@@H]([C@H](O1)COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C1O[C@H](COCc2ccccc2)[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H34O6/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/h1-20,30-33H,21-25H2/t30-,31-,32+,33-/m1/s1
• InChIKey: BUBVLQDEIIUIQG-NXVJRICRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-one
• IUPAC Traditional name: (3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-one
• Synonyms: 2,3,4,6-Tetra-O-benzyl-D-glucono-1,5-lactone

Database IDs

• CAS Number: 13096-62-3
• MDL Number: MFCD08703228
• PubChem SID: 162036034
• PubChem CID: 10907626

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.7251253
• LogD (pH = 7.4): 6.7251253
• Log P: 6.7251253
• Molar Refractivity: 152.234 cm^3
• Polarizability: 60.32135 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%