(3aR,4R,6aR)-rel-dihydro-3-methylene-4-octyl-furo[3,4-b]furan-2,6(3H,4H)-dione , CAS No.26057-70-5

CAS: 26057-70-5 Cat. No.: A1252934 PubChem CID: 11448504

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCCCC1C2C(C(=O)O1)OC(=O)C2=C
• IUPAC Name: (3aS,4S,6aS)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
• InChIKey: GSTQYRQXFPSWSH-AVGNSLFASA-N
• INCHI: 1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
• Isomeric SMILES: CCCCCCCC[C@H]1[C@H]2[C@@H](C(=O)O1)OC(=O)C2=C
• PubChem CID: 11448504
• MeSH Entry Terms: avenaciolide

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furofurans
• Alternative Parents: Gamma butyrolactones Dicarboxylic acids and derivatives Oxolanes Enoate esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Furofuran - Dicarboxylic acid or derivatives - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Oxolane - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 266.330 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 266.152 Da
• Monoisotopic Mass: 266.152 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 374.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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