Unguinol , CAS No.36587-59-4

CAS: 36587-59-4 Cat. No.: U1266626 Peso molecular: 326.3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C/C=C(\C)/C1=CC(=C(C2=C1OC3=C(C(=CC(=C3)O)C)C(=O)O2)C)O
• IUPAC Name: 1-[(E)-but-2-en-2-yl]-3,9-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• InChIKey: ZPPIKBUIYSSQEH-WEVVVXLNSA-N
• INCHI: 1S/C19H18O5/c1-5-9(2)13-8-14(21)11(4)17-18(13)23-15-7-12(20)6-10(3)16(15)19(22)24-17/h5-8,20-21H,1-4H3/b9-5+
• Peso molecular: 326.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Diarylethers Styrenes 1-hydroxy-2-unsubstituted benzenoids 1,4-dioxepines Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depsidone - Diaryl ether - Styrene - 1-hydroxy-2-unsubstituted benzenoid - 1,4-dioxepine - Dioxepine - Phenol - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 326.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 326.115 Da
• Monoisotopic Mass: 326.115 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 516.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1