Ethyl brevifolincarboxylate - ≥95% , CAS No.107646-82-2

CAS: 107646-82-2 Cat. No.: E1298255 PubChem CID: 5487248

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
• IUPAC Name: ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
• InChIKey: JSEPSLOCPQODTM-UHFFFAOYSA-N
• INCHI: 1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
• Isómeros SMILES: CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
• CAS alternativo: 107646-82-2
• PubChem CID: 5487248
• Términos de entrada MeSH: EBFC;ethyl brevifolincarboxylate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isocoumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isocoumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarins and derivatives
• Alternative Parents: 2-benzopyrans Aryl alkyl ketones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumarin - Benzopyran - 2-benzopyran - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Ketone - Lactone - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
• 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: 320.250 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 320.053 Da
• Monoisotopic Mass: 320.053 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1