alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate - ≥98% , CAS No.62860-10-0

CAS: 62860-10-0 Cat. No.: A949783 PubChem CID: 101166

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)SC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
• InChIKey: CFAJEDWNNGFOQV-IBEHDNSVSA-N
• INCHI: 1S/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Alternate CAS: 62860-10-0
• PubChem CID: 101166

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: Oxanes Monosaccharides Monothioacetals Thioesters Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Oxane - Monosaccharide - Monothioacetal - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - 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: 406.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 406.093 Da
• Monoisotopic Mass: 406.093 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 604.000
• 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