Protocetraric acid , CAS No.489-51-0

CAS: 489-51-0 Cat. No.: P1265850 Formula: C₁₈H₁₄O₉ Peso molecolare: 374.3 Numero EC: 111-888-5

Storage

Room temperature

Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

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Nomi e identificatori

• Sorrisi canonici: 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 molecolare: 374.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

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?

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