(2S,3S,4R,5R,6R)-4,5-bis(benzyloxy)-6-(hydroxymethyl)-2-methoxyoxan-3-ol

• ChemBase ID: 173545
• Molecular Formular: C21H26O6
• Molecular Mass: 374.42754
• Monoisotopic Mass: 374.17293855
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)O
• InChI: InChI=1S/C21H26O6/c1-24-21-18(23)20(26-14-16-10-6-3-7-11-16)19(17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18+,19-,20-,21+/m1/s1
• InChIKey: VDXOCUMLSFQTRW-XNTOXWQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6R)-4,5-bis(benzyloxy)-6-(hydroxymethyl)-2-methoxyoxan-3-ol
• IUPAC Traditional name: (2S,3S,4R,5R,6R)-4,5-bis(benzyloxy)-6-(hydroxymethyl)-2-methoxyoxan-3-ol
• Synonyms: Methyl 3,4-Bis-O-(phenylmethyl)-α-D-mannopyranoside; Methyl 3,4-Di-O-benzyl-α-D-mannopyranoside

Database IDs

• CAS Number: 79218-87-4
• PubChem SID: 164229455
• PubChem CID: 11057839

CALCULATED PROPERTIES

• Acid pKa: 12.361318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4457865
• LogD (pH = 7.4): 2.4457817
• Log P: 2.4457865
• Molar Refractivity: 99.4022 cm^3
• Polarizability: 39.780754 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Thick Syrup