4'-Demethyleucomin - ≥95% , CAS No.34818-83-2

CAS: 34818-83-2 Cat. No.: D1284323 PubChem CID: 15484393

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1C(=CC2=CC=C(C=C2)O)C(=O)C3=C(C=C(C=C3O1)O)O
• IUPAC Name: (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
• InChIKey: PKCWSPYCHMNVKB-BJMVGYQFSA-N
• INCHI: 1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+
• Isomeri SMILES: C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(C=C(C=C3O1)O)O
• PubChem CID: 15484393

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Homoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Homoisoflavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavonoids
• Alternative Parents: Chromones Aryl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavonoid - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - 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 homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3.
• 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: 284.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 284.068 Da
• Monoisotopic Mass: 284.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1