(6S,9S)-vomifoliol - ≥97% , CAS No.189351-15-3

CAS: 189351-15-3 Cat. No.: S1314048 PubChem CID: 10537120

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C

IUPAC Name

(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

InChIKey

KPQMCAKZRXOZLB-ZOLRFCATSA-N

INCHI

1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1

SMILES isoméricas

CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O)O)(C)C

PubChem CID

10537120

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Cyclohexenones Tertiary alcohols Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Ionone derivative - Cyclohexenone - Tertiary alcohol - Ketone - Secondary alcohol - Cyclic ketone - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: (6S)-vomifoliol

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

Propriedades químicas e físicas

• Peso molecular: 224.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 224.141 Da
• Monoisotopic Mass: 224.141 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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