3,4,6,7-Tetrahydro-2,5,8-benzotrioxacycloundecin-1,9-dione - ≥95% , CAS No.13988-26-6

CAS: 13988-26-6 Cat. No.: T1043295 Peso molecular: 236.22 PubChem CID: 84135

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC(=O)C2=CC=CC=C2C(=O)OCCO1
• IUPAC Name: 3,6,9-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-triene-2,10-dione
• InChIKey: LZEGUDFMCKJMPX-UHFFFAOYSA-N
• INCHI: 1S/C12H12O5/c13-11-9-3-1-2-4-10(9)12(14)17-8-6-15-5-7-16-11/h1-4H,5-8H2
• Isómeros SMILES: C1COC(=O)C2=CC=CC=C2C(=O)OCCO1
• PubChem CID: 84135
• Peso molecular: 236.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Dicarboxylic acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Dicarboxylic acid or derivatives - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 236.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 236.068 Da
• Monoisotopic Mass: 236.068 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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