(1s,2R,3r,8S)-4-(hydroxymethyl)cubane-1-carboxylic acid - ≥98% , CAS No.1261296-29-0

CAS: 1261296-29-0 Cat. No.: S1228441 Peso molecular: 178.18 PubChem CID: 124707842

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C(C12C3C4C1C5C2C3C45C(=O)O)O
• IUPAC Name: 4-(hydroxymethyl)cubane-1-carboxylic acid
• InChIKey: QXKQUDFIQCNKLM-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c11-1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(12)13/h2-7,11H,1H2,(H,12,13)
• PubChem CID: 124707842
• Peso molecular: 178.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monoterpenoids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monoterpenoid - Nopinane monoterpenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monoterpenoids. These are compounds containing a chain of two isoprene units.
• 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

Propiedades químicas y físicas

• Peso molecular: 178.180 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 326.000
• 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