5-Oxobicyclo[2.2.1]heptane-2,3-dicarboxylic acid - ≥97% , CAS No.90582-32-4

CAS: 90582-32-4 Cat. No.: O1260593 Molecular Weight: 198.17

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2CC(=O)C1C(C2C(=O)O)C(=O)O
• IUPAC Name: 5-oxobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• InChIKey: WJAOMMCYWSWQJD-UHFFFAOYSA-N
• INCHI: 1S/C9H10O5/c10-5-2-3-1-4(5)7(9(13)14)6(3)8(11)12/h3-4,6-7H,1-2H2,(H,11,12)(H,13,14)
• Molecular Weight: 198.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Dicarboxylic acids and derivatives Ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Chemical and Physical Properties

• Molecular Weight: 198.170 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1