Bidwillol A - ≥98% , CAS No.161099-42-9

CAS: 161099-42-9 Cat. No.: B1016406 PubChem CID: 10042759

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2)O)C
• IUPAC Name: 3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-7-ol
• InChIKey: CBCNITCGKSLSCT-UHFFFAOYSA-N
• INCHI: 1S/C21H22O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-11,22-23H,7,12H2,1-3H3
• Isómeros SMILES: CC(=CCC1=C(C=CC(=C1OC)C2=CC3=C(C=C(C=C3)O)OC2)O)C
• PubChem CID: 10042759

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-O-methylated isoflavonoids
• Alternative Parents: Hydroxyisoflavonoids Isoflav-3-enes Methoxyphenols 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyisoflavonoid-skeleton - Hydroxyisoflavonoid - Isoflav-3-ene skeleton - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• 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: 338.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 338.152 Da
• Monoisotopic Mass: 338.152 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 508.000
• 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