Paeonilactone A - ≥98% , CAS No.98751-79-2

CAS: 98751-79-2 Cat. No.: P1303311 PubChem CID: 10081437

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1C2CC(=O)C(CC2OC1=O)(C)O
• IUPAC Name: (3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
• InChIKey: NODZICYHUGDVAM-IBNKKVAHSA-N
• INCHI: 1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1
• Isomères SMILES: C[C@@H]1[C@H]2CC(=O)[C@@](C[C@H]2OC1=O)(C)O
• CAS alternatif: 98751-79-2
• PubChem CID: 10081437
• Termes d'entrée MeSH: paeonilactone A;paeonilactone-A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Gamma butyrolactones Acyloins Tetrahydrofurans Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Benzofuran - Acyloin - Gamma butyrolactone - Cyclic alcohol - Tertiary alcohol - Tetrahydrofuran - Carboxylic acid ester - Ketone - Lactone - Cyclic ketone - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• External Descriptors: benzofurans

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: 198.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 198.089 Da
• Monoisotopic Mass: 198.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Foire aux questions

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