Scandenolide - ≥97% , CAS No.23758-16-9

CAS: 23758-16-9 Cat. No.: S1252983 PubChem CID: 98927

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C
• IUPAC Name: (8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
• InChIKey: SLIMCFUYVZKJTC-UHFFFAOYSA-N
• INCHI: 1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3
• Isomères SMILES: CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C
• CAS alternatif: 23758-16-9
• PubChem CID: 98927
• Numéro NSC: 145911
• Termes d'entrée MeSH: scandenolide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Gamma butyrolactones Butenolides Tetrahydrofurans Enoate esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tricarboxylic acid or derivatives - 2-furanone - Gamma butyrolactone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Lactone - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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: 334.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 334.105 Da
• Monoisotopic Mass: 334.105 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 693.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1