Thysanone , CAS No.233279-24-8

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

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C[C@H]1CC2=C([C@@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
• CAS alternativo: 233279-24-8
• PubChem CID: 10333648
• Términos de entrada MeSH: thysanone

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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