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

• ChemBase ID: 301612
• Molecular Formular: C27H28O5
• Molecular Mass: 432.50822
• Monoisotopic Mass: 432.193674
• SMILES: C(c1ccccc1)O[C@@H]1CC(=O)O[C@@H]([C@H]1OCc1ccccc1)COCc1ccccc1
• Canonical SMILES: O=C1O[C@H](COCc2ccccc2)[C@H]([C@@H](C1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H28O5/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/h1-15,24-25,27H,16-20H2/t24-,25-,27+/m1/s1
• InChIKey: XDRGBAJBRHEMCV-SLQPCKNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-one
• IUPAC Traditional name: (4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-one
• Synonyms: (4R,5S,6R)-4,5-Bis(benzyloxy)-6-(benzyloxymethyl)tetrahydro-2H-pyran-2-one; 3,4,6-Tri-O-benzyl-2-deoxy-D-glucono-1,5-lactone

Database IDs

• CAS Number: 72605-77-7
• MDL Number: MFCD22989012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0726843
• LogD (pH = 7.4): 5.0726843
• Log P: 5.0726843
• Molar Refractivity: 121.532 cm^3
• Polarizability: 48.192505 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%