(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate - ≥98% , CAS No.461432-25-7

CAS: 461432-25-7 Cat. No.: R589185 Molecular Weight: 577.03 EC Number: 930-010-9 PubChem CID: 10415783

GRADE & PURITY ≥98%

Synonyms

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate | AC-30644 | acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-tetrahydro-pyran-2-ylmethyl ester | DTXSID5043948

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Application：

Dapagliflozin Tetraacetate is a derivative of Dapagliflozin , a sodium-glucose transporter 2 inhibitor.

Specifications

Synonyms

[(2R, 3R, 4R, 5S, 6S)-3, 4, 5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate | AC-30644 | acetic acid (2R, 3R, 4R, 5S, 6S)-3, 4, 5-triacetoxy-6-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-tetrahydro-pyran-2-ylmethyl ester | DTXSID5043948

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765445
• Canonical Smiles: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
• InChIKey: DKOQYKRDCDCNOR-ZCCUTQAASA-N
• INCHI: 1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1
• Isomeric SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
• PubChem CID: 10415783
• Molecular Weight: 577.03

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 Diphenylmethanes C-glycosyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Oxanes Aryl chlorides Monosaccharides Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Carbonyl compounds Organic oxides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Diphenylmethane - Tetracarboxylic acid or derivatives - C-glycosyl compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Monosaccharide - Oxane - Carboxylic acid ester - Dialkyl ether - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organic oxide - 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

• Solubility: Chloroform (Slightly), Dichloromethane (Slightly), DMSO (Slightly, Sonicated)
• Melt Point(°C): 132-133℃
• Molecular Weight: 577.000 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 14
• Exact Mass: 576.176 Da
• Monoisotopic Mass: 576.176 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 873.000
• 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