Dracorhodin - ≥97% , CAS No.643-56-1

CAS: 643-56-1 Cat. No.: D1350949 PubChem CID: 69509

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
• IUPAC Name: 5-methoxy-6-methyl-2-phenylchromen-7-one
• InChIKey: UCZJPQIEFFTIEV-UHFFFAOYSA-N
• INCHI: 1S/C17H14O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3
• Isomeri SMILES: CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC
• CAS alternativo: 643-56-1
• PubChem CID: 69509
• Numero NSC: 234485
• Termini MeSH: 5-methoxy-6-methyl-2-phenyl-7H-1-benzopyran-7-one;dracorhodin;dracorhodin perchlorate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 5-O-methylated flavonoids
• Alternative Parents: 1-benzopyrans Anisoles Alkyl aryl ethers Benzene and substituted derivatives Vinylogous esters Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyflavonoid-skeleton - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous ester - Cyclic ketone - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 266.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.094 Da
• Monoisotopic Mass: 266.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 555.000
• 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