Coronarin B , CAS No.119188-38-4

CAS: 119188-38-4 Cat. No.: C972831 PubChem CID: 72702906

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
• IUPAC Name: 7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
• InChIKey: FTQNGEYQJGYGFY-UHFFFAOYSA-N
• INCHI: 1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3
• Isomères SMILES: CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
• CAS alternatif: 119188-38-4
• PubChem CID: 72702906

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Dialkyl peroxides Oxacyclic compounds Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpenoid - Labdane diterpenoid - Dialkyl peroxide - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 334.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 334.214 Da
• Monoisotopic Mass: 334.214 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 119188-38-4. InChIKey FTQNGEYQJGYGFY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.