N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide , CAS No.197574-94-0

CAS: 197574-94-0 Cat. No.: N935298 PubChem CID: 11872077

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(C(C(OC1OCCC2=CC=CC=C2)CO)O)O
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]acetamide
• InChIKey: AWQUKGSFRUAVQO-OXGONZEZSA-N
• INCHI: 1S/C16H23NO6/c1-10(19)17-13-15(21)14(20)12(9-18)23-16(13)22-8-7-11-5-3-2-4-6-11/h2-6,12-16,18,20-21H,7-9H2,1H3,(H,17,19)/t12-,13-,14-,15-,16-/m1/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC2=CC=CC=C2)CO)O)O
• PubChem CID: 11872077

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: Hexoses O-glycosyl compounds Oxanes Benzene and substituted derivatives Acetamides Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Acetals Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Oxane - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Primary alcohol - Organonitrogen compound - Aromatic 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: 325.360 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 325.153 Da
• Monoisotopic Mass: 325.153 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 374.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1