Coronarin E , CAS No.117591-81-8

CAS: 117591-81-8 Cat. No.: C1305693 PubChem CID: 9971144

Storage

Room temperature

Shipped In

Normal

Spécifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CC1(CCCC2(C1CCC(=C)C2C=CC3=COC=C3)C)C

IUPAC Name

3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan

InChIKey

QXVXYNOIXUIXBI-NDLVVHCESA-N

INCHI

1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1

Isomères SMILES

C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=COC=C3)(C)C

PubChem CID

9971144

Termes d'entrée MeSH

(+)-coronarin E;coronarin E

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: Colensane and clerodane diterpenoids
• Alternative Parents: Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Clerodane diterpenoid - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.
• 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: 284.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 284.214 Da
• Monoisotopic Mass: 284.214 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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