(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 Peso molecular: 577.03 Número EC: 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

Descripción general

Application：

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

Specifications

Sinónimos

[(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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504765445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765445
• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 577.03

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Dichloromethane (Slightly), DMSO (Slightly, Sonicated)
• Punto de fusión (°C): 132-133℃
• Peso molecular: 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