(5-Acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl)methyl acetate , CAS No.347841-28-5

CAS: 347841-28-5 Cat. No.: A1292168 Molecular Weight: 361.34

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(C(C(OC1OC)COC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: (5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl)methyl acetate
• InChIKey: BKJUFVXNIJMMKO-UHFFFAOYSA-N
• INCHI: 1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)
• Molecular Weight: 361.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 N-acyl-alpha-hexosamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: N-acyl-alpha-hexosamines
• Alternative Parents: O-glycosyl compounds Tricarboxylic acids and derivatives Oxanes Monosaccharides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Monosaccharide - Oxane - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Acetal - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 361.340 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 361.137 Da
• Monoisotopic Mass: 361.137 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1