Dehydrovomifoliol , CAS No.39763-33-2

CAS: 39763-33-2 Cat. No.: D1050067 PubChem CID: 688492

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C
• IUPAC Name: (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
• InChIKey: JJRYPZMXNLLZFH-URWSZGRFSA-N
• INCHI: 1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1
• Isomeric SMILES: CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C
• Alternate CAS: 15764-81-5,39763-33-2
• PubChem CID: 688492
• MeSH Entry Terms: dehydrovomifoliol

Taxonomic Classification

Taxonomy Tree

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

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

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: 222.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.126 Da
• Monoisotopic Mass: 222.126 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 388.000
• 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