Kusunokinin , CAS No.58311-20-9

CAS: 58311-20-9 Cat. No.: K1251157 PubChem CID: 384876

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC
• IUPAC Name: (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• InChIKey: LEVKKQBBEVGIKN-JKSUJKDBSA-N
• INCHI: 1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
• Isómeros SMILES: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4)OC
• PubChem CID: 384876
• Número NSC: 675472
• Términos de entrada MeSH: kusunokinin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Furanoid lignans
      • Subclass Tetrahydrofuran lignans
        • Level5 9,9'-epoxylignans
          • Level6 Dibenzylbutyrolactone lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: 9,9'-epoxylignans
• Direct Parent: Dibenzylbutyrolactone lignans
• Alternative Parents: Lignan lactones Dimethoxybenzenes Benzodioxoles Phenoxy compounds Anisoles Alkyl aryl ethers Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzylbutyrolactone - Lignan lactone - O-dimethoxybenzene - Dimethoxybenzene - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Lactone - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one 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: 370.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.142 Da
• Monoisotopic Mass: 370.142 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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