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

• ChemBase ID: 161910
• Molecular Formular: C34H36O6
• Molecular Mass: 540.64604
• Monoisotopic Mass: 540.25118887
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: O[C@@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H36O6/c35-31-30(25-36-21-26-13-5-1-6-14-26)40-34(39-24-29-19-11-4-12-20-29)33(38-23-28-17-9-3-10-18-28)32(31)37-22-27-15-7-2-8-16-27/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34-/m1/s1
• InChIKey: HYZRJGYIUDQFSY-BGSSSCFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-ol
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-ol
• Synonyms: Phenylmethyl 2,3,6-Tris-O-(phenylmethyl)-β-D-glucopyranoside; Benzyl 2,3,6-Tri-O-benzyl-β-D-glucopyranoside; Benzyl 2,3,6-Tri-O-benzyl-β-D-glucopyranoside

Database IDs

• CAS Number: 67831-42-9
• PubChem SID: 162256045
• PubChem CID: 11124400

CALCULATED PROPERTIES

• Acid pKa: 13.046154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.5378594
• LogD (pH = 7.4): 6.5378585
• Log P: 6.5378594
• Molar Refractivity: 153.3786 cm^3
• Polarizability: 60.869522 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Powder