Sekikaic acid , CAS No.607-11-4

CAS: 607-11-4 Cat. No.: S935301 PubChem CID: 12315460

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC
• IUPAC Name: 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
• InChIKey: CPHXGYQLOSNELY-UHFFFAOYSA-N
• INCHI: 1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)
• Isomeric SMILES: CCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC
• PubChem CID: 12315460

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: o-Hydroxybenzoic acid esters P-methoxybenzoic acids and derivatives Methoxyphenols Salicylic acids Phenol esters Benzoic acids Phenylpropanes Methoxybenzenes Benzoyl derivatives Anisoles Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - O-hydroxybenzoic acid ester - P-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Benzoate ester - Phenol ester - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - Phenylpropane - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Methoxybenzene - Anisole - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 418.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 418.163 Da
• Monoisotopic Mass: 418.163 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 567.000
• 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