Voleneol - ≥98% , CAS No.70389-88-7

CAS: 70389-88-7 Cat. No.: V1036722 PubChem CID: 14137570

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: CC(C)C1CCC2(C(CCC(=C)C2C1O)O)C
• IUPAC Name: (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
• InChIKey: WKKJGHCXVKEJNU-QRTUWBSPSA-N
• INCHI: 1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
• Isómeros SMILES: CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C
• CAS alternativo: 70389-88-7
• PubChem CID: 14137570
• Términos de entrada MeSH: 1,6-dihydroxy-4(14)-eudesmene;1beta,6alpha-dihydroxy-4(14)-eudesmene

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• Alternative Parents: Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
• External Descriptors: eudesmane sesquiterpenoid

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: 238.370 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.193 Da
• Monoisotopic Mass: 238.193 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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