Dimericconiferylacetate - ≥95% , CAS No.184046-40-0

CAS: 184046-40-0 Cat. No.: D1288772 PubChem CID: 44584272

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OCC=CC1=CC2=C(C(=C1)OC)OC(C2COC(=O)C)C3=CC(=C(C=C3)O)OC
• IUPAC Name: [(E)-3-[(2S,3R)-3-(acetyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
• InChIKey: TYXVTGSQLKCKCF-FDTLDTTQSA-N
• INCHI: 1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1
• Isómeros SMILES: CC(=O)OC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2COC(=O)C)C3=CC(=C(C=C3)O)OC
• PubChem CID: 44584272

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Lignans, neolignans and related compounds Methoxyphenols Coumarans Benzofurans Styrenes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid esters Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Neolignan skeleton - Methoxyphenol - Benzofuran - Coumaran - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Ether - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: 442.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 442.163 Da
• Monoisotopic Mass: 442.163 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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