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

• ChemBase ID: 161911
• Molecular Formular: C34H34O7
• Molecular Mass: 554.62956
• Monoisotopic Mass: 554.23045343
• SMILES: C1(O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)O
• Canonical SMILES: OC1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31+,32-,34?/m0/s1
• InChIKey: JGZVCCVFRMQHQJ-NVUQYOTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3S,4S,5R)-3,4,5-tris(benzyloxy)-6-hydroxyoxane-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3S,4S,5R)-3,4,5-tris(benzyloxy)-6-hydroxyoxane-2-carboxylate
• Synonyms: 2,3,4-Tris-O-(phenylmethyl)-D-glucuronic Acid Phenylmethyl Ester; Benzyl 2,3,4-Tri-O-benzyl-D-glucuronate

Database IDs

• CAS Number: 53684-90-5
• PubChem SID: 162256046
• PubChem CID: 11114368

CALCULATED PROPERTIES

• Acid pKa: 11.331054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.360901
• LogD (pH = 7.4): 6.3608503
• Log P: 6.3609014
• Molar Refractivity: 153.2639 cm^3
• Polarizability: 60.93491 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere