CID 5281571 - ≥98% , CAS No.5281571

CAS: 5281571 Cat. No.: C1058538 Formule: C₁₁H₈O₅ Poids moléculaire: 220.180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O
• IUPAC Name: 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
• InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
• INCHI: 1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
• Poids moléculaire: 220.180

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Classe: Tropones
• Subclass: Tropolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropolones
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Cyclic ketones Polyols Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tropolone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic ketone - Polyol - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Description: 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: cyclic ketone - phenols - tetrol

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: 220.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 220.037 Da
• Monoisotopic Mass: 220.037 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 529.000
• 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