(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(hydroxymethyl)oxan-4-yl acetate

• ChemBase ID: 161349
• Molecular Formular: C19H25NO8
• Molecular Mass: 395.4037
• Monoisotopic Mass: 395.15801677
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22)/t15-,16-,17+,18-,19+/m1/s1
• InChIKey: RHHNTCYTVQANIZ-FQBWVUSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(hydroxymethyl)oxan-4-yl acetate
• IUPAC Traditional name: (2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(hydroxymethyl)oxan-4-yl acetate
• Synonyms: Phenylmethyl (2-Acetylamino)-2-deoxy-α-D-galactopyranoside 3,4-Diacetate; Benzyl 2-Acetamido-2-deoxy-3,4-di-O-acetyl-α-D-galactopyranoside

Database IDs

• CAS Number: 55652-76-1
• PubChem SID: 162255484
• PubChem CID: 14238633

CALCULATED PROPERTIES

• Acid pKa: 12.380599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.029275753
• LogD (pH = 7.4): 0.029272001
• Log P: 0.02927603
• Molar Refractivity: 94.6915 cm^3
• Polarizability: 38.42809 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: -20°C Freezer