2,3,4-Tri-O-acetyl-α-D-xylopyranosyl bromide - ≥98% , CAS No.3068-31-3

CAS: 3068-31-3 Cat. No.: T419637 Molecular Weight: 339.14 PubChem CID: 11013202

GRADE & PURITY ≥98%

Synonyms

3068-31-3|(2R,3R,4S,5R)-2-Bromotetrahydro-2H-pyran-3,4,5-triyl triacetate|Bromo 2,3,4-Tri-O-acetyl-alpha-D-xylopyranoside|2,3,4-Tri-O-acetyl-alpha-D-xylopyranosyl bromide|[(3R,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate|alpha-D-Xylopyranosyl bromi

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3068-31-3 | (2R, 3R, 4S, 5R)-2-Bromotetrahydro-2H-pyran-3, 4, 5-triyl triacetate | Bromo 2, 3, 4-Tri-O-acetyl-alpha-D-xylopyranoside | 2, 3, 4-Tri-O-acetyl-alpha-D-xylopyranosyl bromide | [(3R, 4S, 5R, 6R)-4, 5-diacetyloxy-6-bromooxan-3-yl] acetate | alpha-D-Xylopyranosyl bromi

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)Br
• IUPAC Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
• InChIKey: AVNRQUICFRHQDY-YTWAJWBKSA-N
• INCHI: 1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1
• Isomeric SMILES: CC(=O)O[C@@H]1CO[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Br
• PubChem CID: 11013202
• Molecular Weight: 339.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Oxanes Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Oxane - Carboxylic acid ester - Dialkyl ether - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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: 339.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 338 Da
• Monoisotopic Mass: 338 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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