Puberulic Acid , CAS No.99-23-0

CAS: 99-23-0 Cat. No.: P1297553 Summenformel: C₈H₆O₆ Molekulargewicht: 198.13 EG-Nummer: 186-698-9

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Namen und Kennungen

Kanonisches Lächeln

C1=C(C=C(C(=C(C1=O)O)O)O)C(=O)O

IUPAC Name

4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

InChIKey

RRDGXYZZWSIADF-UHFFFAOYSA-N

INCHI

1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)

Molekulargewicht

198.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Klasse Tropones
      • Subclass Tropolones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Klasse: Tropones
• Subclass: Tropolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropolones
• Alternative Parents: Vinylogous acids Cyclic ketones Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tropolone - Vinylogous acid - Cyclic ketone - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tropolones. These are compounds containing tropone ring with a hydroxyl group at ring position 2.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 198.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 198.016 Da
• Monoisotopic Mass: 198.016 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 398.000
• 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