(5-Acetamido-3,4-diacetyloxy-6-octoxyoxan-2-yl)methyl acetate , CAS No.1190675-53-6

CAS: 1190675-53-6 Cat. No.: A969827 Molecular Weight: 459.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• IUPAC Name: (5-acetamido-3,4-diacetyloxy-6-octoxyoxan-2-yl)methyl acetate
• InChIKey: MKWRBOCGIQFSER-UHFFFAOYSA-N
• INCHI: 1S/C22H37NO9/c1-6-7-8-9-10-11-12-28-22-19(23-14(2)24)21(31-17(5)27)20(30-16(4)26)18(32-22)13-29-15(3)25/h18-22H,6-13H2,1-5H3,(H,23,24)
• Molecular Weight: 459.500

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: Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides O-glycosyl compounds Tricarboxylic acids and derivatives Oxanes Monosaccharides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Acetals Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - N-acyl-alpha-hexosamine - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Monosaccharide - Oxane - Fatty acyl - Acetamide - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - 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: 459.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 459.247 Da
• Monoisotopic Mass: 459.247 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 625.000
• 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