Kolavenol - ≥96% , CAS No.19941-83-4

CAS: 19941-83-4 Cat. No.: K1027290 PubChem CID: 6442554

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: CC1CCC2(C(C1(C)CCC(=CCO)C)CCC=C2C)C
• IUPAC Name: (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
• InChIKey: PQTMZYKTDFKGKV-UUMJGGROSA-N
• INCHI: 1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1
• Isomere SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C)C
• Alternative CAS-Nummer: 19941-83-4
• PubChem CID: 6442554
• MeSH-Eintrag: kolavenol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Colensane and clerodane diterpenoids
• Alternative Parents: Fatty alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Clerodane diterpenoid - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 290.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 290.261 Da
• Monoisotopic Mass: 290.261 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1