Epoxymicheliolide - ≥98% , CAS No.1343403-10-0

CAS: 1343403-10-0 Cat. No.: E768934 PubChem CID: 71490387

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Epoxymicheliolide is a xylolactone derivative.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4)O
• IUPAC Name: (1R,3S,6S,10S,11S,12R)-12-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
• InChIKey: IFWNFKWDSMXFLK-NCWRXGJMSA-N
• INCHI: 1S/C15H20O4/c1-8-9-4-5-14(3)15(19-14)7-6-13(2,17)11(15)10(9)18-12(8)16/h9-11,17H,1,4-7H2,2-3H3/t9-,10-,11-,13+,14-,15+/m0/s1
• Isomeric SMILES: C[C@]1(CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4)O
• PubChem CID: 71490387

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: Sesquiterpenoids Fatty alcohol esters Fatty acid esters Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Enoate esters Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaianolide-skeleton - Farsesane sesquiterpenoid - Sesquiterpenoid - Fatty alcohol ester - Fatty acid ester - Fatty acyl - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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: 264.320 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 264.136 Da
• Monoisotopic Mass: 264.136 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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