7,8-Dihydro-5,6-dehydrokawain - ≥95% , CAS No.3155-51-9

CAS: 3155-51-9 Cat. No.: D1325452 Peso molecular: 230.26 Número EC: 112-297-5 PubChem CID: 160673

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: COC1=CC(=O)OC(=C1)CCC2=CC=CC=C2
• IUPAC Name: 4-methoxy-6-(2-phenylethyl)pyran-2-one
• InChIKey: OVXOWIKMOIVICB-UHFFFAOYSA-N
• INCHI: 1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
• Isómeros SMILES: COC1=CC(=O)OC(=C1)CCC2=CC=CC=C2
• PubChem CID: 160673
• Peso molecular: 230.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Kavalactones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Kavalactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Kavalactones
• Alternative Parents: Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Vinylogous esters Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Kavalactone - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Vinylogous ester - Heteroaromatic compound - Lactone - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one 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: 230.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 230.094 Da
• Monoisotopic Mass: 230.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 335.000
• 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