Wallichinine - ≥97% , CAS No.125292-97-9

CAS: 125292-97-9 Cat. No.: W956681 PubChem CID: 5315280

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
• IUPAC Name: 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
• InChIKey: VKYZYTYFGUQBLS-RVDMUPIBSA-N
• INCHI: 1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
• Isómeros SMILES: C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
• CAS alternativo: 125292-97-9
• PubChem CID: 5315280
• Términos de entrada MeSH: wallichinine D

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Vinylogous esters Cyclic ketones Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aromatic monoterpenoid - Monocyclic monoterpenoid - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous ester - Cyclic ketone - Ketone - Ether - Dialkyl ether - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 370.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 370.178 Da
• Monoisotopic Mass: 370.178 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1