ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate - ≥95% , CAS No.251361-29-2

CAS: 251361-29-2 Cat. No.: E1052297 Peso molecular: 290.32 PubChem CID: 5417098

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C
• IUPAC Name: ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
• InChIKey: OQZCNKKWUHVSSP-UHFFFAOYSA-N
• INCHI: 1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
• Isómeros SMILES: CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C
• PubChem CID: 5417098
• Peso molecular: 290.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Pyranone - Fatty acyl - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

• Peso molecular: 290.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 290.115 Da
• Monoisotopic Mass: 290.115 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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