Ethyl 2,3,4,6-Tetra-O-acetyl-1-thio-β-D-glucopyranoside - ≥99% , CAS No.52645-73-5

CAS: 52645-73-5 Cat. No.: E291119 Molecular Weight: 392.42

GRADE & PURITY ≥99%

Synonyms

52645-73-5|(3,4,5-triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate|(3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl)methyl acetate|41670-79-5|Ethyl 2,3,4,6-tetra-O-acetyl-a-D-thioglucopyranoside|Ethyl 2,3,4,6-tetra-O-acetyl-alpha-D-thioglucopyranoside|

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ApplicationsA useful reagent for the preparation of glucosides.

Specifications

Synonyms

52645-73-5 | (3, 4, 5-triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate | (3, 4, 5-triacetyloxy-6-ethylsulfanyloxan-2-yl)methyl acetate | 41670-79-5 | Ethyl 2, 3, 4, 6-tetra-O-acetyl-a-D-thioglucopyranoside | Ethyl 2, 3, 4, 6-tetra-O-acetyl-alpha-D-thioglucopyranoside |

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCSC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: (3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl)methyl acetate
• InChIKey: YPNFVZQPWZMHIF-UHFFFAOYSA-N
• INCHI: 1S/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3
• Isomeric SMILES: CCSC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Molecular Weight: 392.42
• Reaxy-Rn: 30220513
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30220513&ln=

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: Thioglycosides Oxanes Monosaccharides Monothioacetals Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Glycosyl compound - S-glycosyl compound - Monosaccharide - Oxane - Monothioacetal - Carboxylic acid ester - Sulfenyl compound - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxygen 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

• Solubility: Solubility：Chloroform, Ethyl Acetate
• Refractive Index: n20D~1.50
• Boil Point(°C): ~453.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 67-68° C
• Molecular Weight: 392.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 392.114 Da
• Monoisotopic Mass: 392.114 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 536.000
• 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