Taiwanin E , CAS No.22743-05-1

CAS: 22743-05-1 Cat. No.: T1235319 PubChem CID: 493164

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Specifications

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Noms et identifiants

• Sourires canoniques: C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• InChIKey: YYFMUDJSHVYJGD-UHFFFAOYSA-N
• INCHI: 1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2
• Isomères SMILES: C1C2=C(C3=CC4=C(C=C3C(=C2C(=O)O1)C5=CC6=C(C=C5)OCO6)OCO4)O
• PubChem CID: 493164
• Termes d'entrée MeSH: taiwanin E

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Lignan lactones Furanonaphthodioxoles Naphthols and derivatives Phthalides Benzodioxoles Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylnaphthalene lignan skeleton - Lignan lactone - Linear furanonaphthodioxole - Naphthofuran - 1-naphthol - Isobenzofuranone - Naphthalene - Phthalide - Benzodioxole - Isocoumaran - Benzenoid - Carboxylic acid ester - Lactone - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 364.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 364.058 Da
• Monoisotopic Mass: 364.058 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 611.000
• 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

Foire aux questions

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Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 22743-05-1. InChIKey YYFMUDJSHVYJGD-UHFFFAOYSA-N.

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