Eupalinilide D - ≥98% , CAS No.757202-14-5

CAS: 757202-14-5 Cat. No.: E664317 PubChem CID: 11347578

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(C2C1C3C(C(CC2(CCl)O)O)C(=C)C(=O)O3)O
• IUPAC Name: (3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• InChIKey: JNRJLCSYIQFLDS-DKLFCYGSSA-N
• INCHI: 1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1
• Isomeric SMILES: CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)O)C(=C)C(=O)O3)O
• PubChem CID: 11347578

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Guaianolides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Guaianolides and derivatives
• Alternative Parents: Guaianes Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Enoate esters Secondary alcohols Chlorohydrins Cyclic alcohols and derivatives Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Carbonyl compounds Organic oxides Alkyl chlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaianolide-skeleton - Guaiane sesquiterpenoid - Sesquiterpenoid - Gamma butyrolactone - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Tertiary alcohol - Carboxylic acid ester - Chlorohydrin - Halohydrin - Lactone - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Polyol - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organochloride - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.
• 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

Chemical and Physical Properties

• Molecular Weight: 314.760 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 314.092 Da
• Monoisotopic Mass: 314.092 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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