Esculin sesquihydrate - ≥98% , CAS No.66778-17-4

CAS: 66778-17-4 Cat. No.: E103661 Formule: C₁₅H₁₆O₉ · 1.5H₂O Poids moléculaire: 367.31 Numéro CE: 686-183-3 PubChem CID: 16211025

GRADE & PURITY ≥98%

Synonyms

7-Hydroxycoumarin-6-yl β-D-Glucopyranoside Sesquihydrate | 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one hydrate

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonymes

7-Hydroxycoumarin-6-yl β-D-Glucopyranoside Sesquihydrate | 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one hydrate

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Protected from light,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488199074

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199074

Sourires canoniques

C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O.O

IUPAC Name

7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate

InChIKey

CQYPGSKIFJFVDQ-QWFKVUSTSA-N

INCHI

1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1

Isomères SMILES

C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O

CAS alternatif

531-75-9

PubChem CID

16211025

Poids moléculaire

367.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides 7-hydroxycoumarins Hexoses O-glycosyl compounds 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Heteroaromatic compounds Lactones Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin o-glycoside - Coumarin-6-o-glycoside - Phenolic glycoside - 7-hydroxycoumarin - Hydroxycoumarin - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Benzopyran - 1-benzopyran - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Pyran - Monosaccharide - Oxane - Benzenoid - Heteroaromatic compound - Secondary alcohol - Lactone - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• External Descriptors: hydrate

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Point de fusion (°C): 204-206°C
• Poids moléculaire: 358.300 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 358.09 Da
• Monoisotopic Mass: 358.09 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 495.000
• 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: 2

XLogP3