2'-O-Methylperlatolic acid - ≥95% , CAS No.38968-07-9

CAS: 38968-07-9 Cat. No.: O1027086 Molecular Weight: 458.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)OC)C(=O)O)CCCCC
• IUPAC Name: 4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
• InChIKey: BSTCIRYEMDTNQT-UHFFFAOYSA-N
• INCHI: 1S/C26H34O7/c1-5-7-9-11-17-13-19(31-3)15-21(27)23(17)26(30)33-20-14-18(12-10-8-6-2)24(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)
• Molecular Weight: 458.500

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 O-methoxybenzoic acids and derivatives P-methoxybenzoic acids and derivatives Methoxyphenols Salicylic acid and derivatives Phenol esters Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - O-hydroxybenzoic acid ester - O-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoate ester - Phenol ester - Salicylic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 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: 458.500 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 458.23 Da
• Monoisotopic Mass: 458.23 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 595.000
• 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