(1S)-(-)-Camphanic acid amide - ≥95% , CAS No.54200-37-2

CAS: 54200-37-2 Cat. No.: S1311553 PubChem CID: 854620

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C2(CCC1(OC2=O)C(=O)N)C)C
• IUPAC Name: (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• InChIKey: GBVNYFRWPFCGSF-VHSXEESVSA-N
• INCHI: 1S/C10H15NO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H2,11,12)/t9-,10+/m0/s1
• Isomeric SMILES: C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)N
• PubChem CID: 854620

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Pyrans Oxanes Gamma butyrolactones Tetrahydrofurans Primary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Delta valerolactone - Delta_valerolactone - Gamma butyrolactone - Oxane - Pyran - Tetrahydrofuran - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• 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: 197.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 197.105 Da
• Monoisotopic Mass: 197.105 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 336.000
• 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