N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]acetamide

• ChemBase ID: 134068
• Molecular Formular: C8H15NO6
• Molecular Mass: 221.2078
• Monoisotopic Mass: 221.08993721
• SMILES: CC(=O)NCC1C(C(C(C(O1)O)O)O)O
• Canonical SMILES: CC(=O)NCC1OC(O)C(C(C1O)O)O
• InChI: InChI=1S/C8H15NO6/c1-3(10)9-2-4-5(11)6(12)7(13)8(14)15-4/h4-8,11-14H,2H2,1H3,(H,9,10)
• InChIKey: ZZYSBICZTKUVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]acetamide
• Synonyms: 6-Acetamido-6-deoxy-α-D-glucopyranose

Database IDs

• CAS Number: 84064-37-9
• PubChem SID: 162228345
• PubChem CID: 321658

CALCULATED PROPERTIES

• Acid pKa: 11.29981
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2205753
• LogD (pH = 7.4): -3.220629
• Log P: -3.2205744
• Molar Refractivity: 47.0247 cm^3
• Polarizability: 19.398714 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3