Cicloxilic acid - ≥98% , CAS No.57808-63-6

CAS: 57808-63-6 Cat. No.: C694236 Molecular Weight: 220.26 EC Number: 260-966-6 PubChem CID: 68776

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)C(=O)O)(C2=CC=CC=C2)O
• IUPAC Name: (1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
• InChIKey: VCZPUGSOJXZKIP-YPMHNXCESA-N
• INCHI: 1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m1/s1
• Isomeric SMILES: C1CC[C@@]([C@H](C1)C(=O)O)(C2=CC=CC=C2)O
• Alternate CAS: 57808-63-6
• PubChem CID: 68776
• MeSH Entry Terms: cicloxilic acid;cicloxilic acid, sodium salt, (cis)-isomer;cycloxilic acid;Plecton
• Molecular Weight: 220.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Benzene and substituted derivatives Tertiary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexanol - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 220.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 220.11 Da
• Monoisotopic Mass: 220.11 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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