[3,4,5-Triacetyloxy-6-(2-nitrophenoxy)oxan-2-yl]methyl acetate - ≥95% , CAS No.1094684-26-0

CAS: 1094684-26-0 Cat. No.: T967062 Molecular Weight: 469.400

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)OC2=CC=CC=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [3,4,5-triacetyloxy-6-(2-nitrophenoxy)oxan-2-yl]methyl acetate
• InChIKey: ILJYBOOYGRDODX-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-8-6-5-7-14(15)21(26)27/h5-8,16-20H,9H2,1-4H3
• Molecular Weight: 469.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Tetracarboxylic acids and derivatives O-glycosyl compounds Nitrobenzenes Nitroaromatic compounds Phenoxy compounds Phenol ethers Monosaccharides Oxanes Carboxylic acid esters Organic oxoazanium compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Acetals Organic oxides Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Tetracarboxylic acid or derivatives - O-glycosyl compound - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Oxacycle - Organic oxoazanium - Acetal - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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: 469.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 469.122 Da
• Monoisotopic Mass: 469.122 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 750.000
• 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