(-)-Stiripentol - ≥95% , CAS No.144017-66-3

CAS: 144017-66-3 Cat. No.: S1238601 PubChem CID: 25271730

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
• IUPAC Name: (E,3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
• InChIKey: IBLNKMRFIPWSOY-IYNGYCSASA-N
• INCHI: 1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/t13-/m0/s1
• Isomeric SMILES: CC(C)(C)[C@H](/C=C/C1=CC2=C(C=C1)OCO2)O
• Alternate CAS: 144017-66-3
• PubChem CID: 25271730

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamyl alcohols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamyl alcohols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamyl alcohols
• Alternative Parents: Benzodioxoles Styrenes Secondary alcohols Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamyl alcohol - Benzodioxole - Styrene - Benzenoid - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol 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: 234.290 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.126 Da
• Monoisotopic Mass: 234.126 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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