Aromaticin , CAS No.5945-42-6

CAS: 5945-42-6 Cat. No.: A959930 Fórmula: C₁₅H₁₈O₃ Peso molecular: 246.300

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2

IUPAC Name

(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

InChIKey

OSSDUQKWVVZIGP-SCGWIAOYSA-N

INCHI

1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1

Peso molecular

246.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Ambrosanolides and secoambrosanolides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Ambrosanolides and secoambrosanolides
• Alternative Parents: Pseudoguaianes Gamma butyrolactones Tetrahydrofurans Enoate esters Ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ambrosanolide - Pseudoguaiane sesquiterpenoid - Sesquiterpenoid - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Lactone - Ketone - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides).
• External Descriptors: pseudoguaianolide

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

Propiedades químicas y físicas

• Peso molecular: 246.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 246.126 Da
• Monoisotopic Mass: 246.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1