Paeonilactone C - ≥97% , CAS No.98751-77-0

CAS: 98751-77-0 Cat. No.: P1002718 PubChem CID: 10471123

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O
• IUPAC Name: [(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate
• InChIKey: BDKBBWGLLDEQEV-ZFRZLUBXSA-N
• INCHI: 1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
• Isomeric SMILES: C[C@@]1(C[C@@H]2[C@H](CC1=O)[C@H](C(=O)O2)COC(=O)C3=CC=CC=C3)O
• Alternate CAS: 98751-77-0
• PubChem CID: 10471123

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzofurans Benzoyl derivatives Gamma butyrolactones Dicarboxylic acids and derivatives Acyloins Tetrahydrofurans Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoate ester - Benzofuran - Benzoyl - Acyloin - Dicarboxylic acid or derivatives - Gamma butyrolactone - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: benzoate ester

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

Chemical and Physical Properties

• Molecular Weight: 318.320 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 318.11 Da
• Monoisotopic Mass: 318.11 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 509.000
• 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