Acegastrodine - Moligand™,≥97% , CAS No.64291-41-4

CAS: 64291-41-4 Cat. No.: A304259 Peso molecular: 454.43

GRADE & PURITY Moligand™, ≥97%

Synonyms

4-(Hydroxymethyl)phenyl-beta-Dglucopyranoside tetraacetate | b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2,3,4,6-tetraacetate | b-D-Glucopyranoside,4-(hydroxymethyl)phenyl,2,3,4,6-tetraacetate | (2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(4-(hydroxymethyl)phe

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Descripción general

Acetagastrodin (compound 4) is an intermediate for the synthesis of DBPG (an antioxidant from Origanum vulgare).

Specifications

Sinónimos

4-(Hydroxymethyl)phenyl-beta-Dglucopyranoside tetraacetate | b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2, 3, 4, 6-tetraacetate | b-D-Glucopyranoside, 4-(hydroxymethyl)phenyl, 2, 3, 4, 6-tetraacetate | (2R, 3R, 4S, 5R, 6S)-2-(Acetoxymethyl)-6-(4-(hydroxymethyl)phe

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
• InChIKey: HGUDVDQXCUHOED-YMQHIKHWSA-N
• INCHI: 1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
• Isómeros SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C
• Peso molecular: 454.43
• Reaxy-Rn: 27294352
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27294352&ln=

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 O-glycosyl compounds Phenoxy compounds Phenol ethers Benzyl alcohols Oxanes Monosaccharides Carboxylic acid esters Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Tetracarboxylic acid or derivatives - O-glycosyl compound - Phenoxy compound - Benzyl alcohol - Phenol ether - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Oxane - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Primary alcohol - 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

• Sensibilidad: light sensitive
• Peso molecular: 454.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 454.148 Da
• Monoisotopic Mass: 454.148 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 671.000
• 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