a-D-Galactose pentaacetate - ≥95% , CAS No.4163-59-1

CAS: 4163-59-1 Cat. No.: A589074 Formula: C₁₆H₂₂O₁₁ Molecular Weight: 390.34

GRADE & PURITY ≥95%

Synonyms

OMS 2015 | A825611 | SCHEMBL635305 | 1,2,3,4,6-penta-O-acetyl-alpha-D-galactose | C16H22O11 | a-D-Galactopyranose,1,2,3,4,6-pentaacetate | 1,2,3,4,6-penta-O-acetyl-alpha-D-galactopyranose | E76647 | pentaacetyl-alpha-D-galactose | SCHEMBL1171474 | 1,2,3,4

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

OMS 2015 | A825611 | SCHEMBL635305 | 1,2,3,4,6-penta-O-acetyl-alpha-D-galactose | C16H22O11 | a-D-Galactopyranose,1,2,3,4,6-pentaacetate | 1,2,3,4,6-penta-O-acetyl-alpha-D-galactopyranose | E76647 | pentaacetyl-alpha-D-galactose | SCHEMBL1171474 | 1,2,3,4

Specifications & Purity

≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

Pubchem Sid

504764146

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764146

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate

InChIKey

LPTITAGPBXDDGR-CWVYHPPDSA-N

INCHI

1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(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)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Molecular Weight

390.34

Reaxy-Rn

21510288

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21510288&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Oxanes Monosaccharides Carboxylic acid esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Oxane - Monosaccharide - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• External Descriptors: O-acyl carbohydrate

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: Soluble in methanol at approximately 50mg/ml
• Molecular Weight: 390.340 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 390.116 Da
• Monoisotopic Mass: 390.116 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 599.000
• 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