Episesamin , CAS No.7076-24-6

CAS: 7076-24-6 Cat. No.: E1366646 Formule: C₂₀H₁₈O₆ Poids moléculaire: 354.4

Storage

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
• IUPAC Name: 5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
• InChIKey: PEYUIKBAABKQKQ-UHFFFAOYSA-N
• INCHI: 1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
• Poids moléculaire: 354.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Classe Furanoid lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Furanoid lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoid lignans
• Alternative Parents: Furofuran lignans Benzodioxoles Furofurans Benzenoids Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoid lignan - Furofuran lignan skeleton - Benzodioxole - Furofuran - Benzenoid - Tetrahydrofuran - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
• External Descriptors: a lignan

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

Propriétés chimiques et physiques

• Poids moléculaire: 354.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 354.11 Da
• Monoisotopic Mass: 354.11 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1