Thysanone , CAS No.233279-24-8

CAS: 233279-24-8 Cat. No.: T952030 PubChem CID: 10333648

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CC1CC2=C(C(O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
• IUPAC Name: (1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
• InChIKey: NNXPHSFVRRTOJM-OVZGEXIGSA-N
• INCHI: 1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
• Isomères SMILES: C[C@H]1CC2=C([C@@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
• CAS alternatif: 233279-24-8
• PubChem CID: 10333648
• Termes d'entrée MeSH: thysanone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isochromanequinones
      • Subclass Benzoisochromanequinones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isochromanequinones
• Subclass: Benzoisochromanequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoisochromanequinones
• Alternative Parents: Naphthopyranones Naphthoquinones Quinones Aryl ketones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoisochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Vinylogous acid - Ketone - Hemiacetal - Polyol - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
• External Descriptors: Benzoisochromanquinones

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: 276.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 276.063 Da
• Monoisotopic Mass: 276.063 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 496.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 233279-24-8. InChIKey NNXPHSFVRRTOJM-OVZGEXIGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.