2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl cyanide - ≥95% , CAS No.52443-07-9

CAS: 52443-07-9 Cat. No.: T1041792 PubChem CID: 11783252

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)C#N)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
• InChIKey: URSBDPDTERVBDN-AIEDFZFUSA-N
• INCHI: 1S/C15H19NO9/c1-7(17)21-6-12-14(23-9(3)19)15(24-10(4)20)13(22-8(2)18)11(5-16)25-12/h11-15H,6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C#N)OC(=O)C)OC(=O)C)OC(=O)C
• Alternate CAS: 52443-07-9
• PubChem CID: 11783252

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: C-glycosyl compounds Oxanes Monosaccharides Carboxylic acid esters Oxacyclic compounds Nitriles Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - C-glycosyl compound - Glycosyl compound - Monosaccharide - Oxane - Carboxylic acid ester - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 357.310 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 357.106 Da
• Monoisotopic Mass: 357.106 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 593.000
• 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