Kazinol B , CAS No.99624-27-8

CAS: 99624-27-8 Cat. No.: K1055407 PubChem CID: 480869

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

ACTIVATOR

Nomi e identificatori

• Sorrisi canonici: CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)C3CCC4=C(O3)C=C(C=C4)O)C
• IUPAC Name: 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol
• InChIKey: QSCBHDIGHKHWKC-NRFANRHFSA-N
• INCHI: 1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1
• Isomeri SMILES: CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C
• CAS alternativo: 99624-27-8
• PubChem CID: 480869
• Termini MeSH: kazinol B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass Flavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-prenylated flavans
• Alternative Parents: Pyranoflavonoids 7-hydroxyflavonoids 3'-hydroxyflavonoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoflavonoid - 2'-prenylated flavan - 3'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - 2,2-dimethyl-1-benzopyran - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 2'-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 2'-position.
• External Descriptors: Flavans, Flavanols and Leucoanthocyanidins

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: 392.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 392.199 Da
• Monoisotopic Mass: 392.199 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 99624-27-8. InChIKey QSCBHDIGHKHWKC-NRFANRHFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.