Protocetraric acid , CAS No.489-51-0

CAS: 489-51-0 Cat. No.: P1265850 Fórmula: C₁₈H₁₄O₉ Peso molecular: 374.3 Número EC: 111-888-5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O

IUPAC Name

10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

InChIKey

VOXMONAUSQZPTP-UHFFFAOYSA-N

INCHI

1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)

Peso molecular

374.3

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 Salicylic acid and derivatives Aryl-aldehydes 1-hydroxy-2-unsubstituted benzenoids 1,4-dioxepines Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depsidone - Diaryl ether - Hydroxybenzoic acid - Salicylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - 1,4-dioxepine - Dioxepine - Aryl-aldehyde - Phenol - Benzenoid - Vinylogous acid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Ether - Aldehyde - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Aromatic alcohol - Primary alcohol - 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: 374.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 374.064 Da
• Monoisotopic Mass: 374.064 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 608.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 489-51-0, the molecular formula is C18H14O9, and the molecular weight is 374.3 g/mol. InChIKey VOXMONAUSQZPTP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.