benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-methoxyoxane-2-carboxylate

• ChemBase ID: 174383
• Molecular Formular: C35H36O7
• Molecular Mass: 568.65614
• Monoisotopic Mass: 568.24610349
• SMILES: [C@H]1(O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)OC
• Canonical SMILES: CO[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H36O7/c1-37-35-33(40-24-28-18-10-4-11-19-28)31(39-23-27-16-8-3-9-17-27)30(38-22-26-14-6-2-7-15-26)32(42-35)34(36)41-25-29-20-12-5-13-21-29/h2-21,30-33,35H,22-25H2,1H3/t30-,31-,32-,33+,35+/m0/s1
• InChIKey: ZSBAMJXOTVTRDC-MNYCWKMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-methoxyoxane-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-methoxyoxane-2-carboxylate
• Synonyms: Methyl 2,3,4-Tri-O-benzyl-β-D-glucuronic Acid, Benzyl Ester

Database IDs

• CAS Number: 4356-83-6
• PubChem SID: 164230293
• PubChem CID: 71750625

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.004028
• LogD (pH = 7.4): 7.004028
• Log P: 7.004028
• Molar Refractivity: 158.0151 cm^3
• Polarizability: 62.84996 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false