Leoidin - ≥95% , CAS No.105350-54-7

CAS: 105350-54-7 Cat. No.: L1354257 EC Number: 600-647-4 PubChem CID: 3503223

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O
• IUPAC Name: methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• InChIKey: RCLFRVZNHRFQGE-UHFFFAOYSA-N
• INCHI: 1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3
• Isomeric SMILES: CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O
• Alternate CAS: 105350-54-7
• PubChem CID: 3503223

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: Diarylethers Salicylic acid and derivatives 1,4-dioxepines Dicarboxylic acids and derivatives Aryl chlorides Vinylogous acids Methyl esters Lactones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Depsidone - Diaryl ether - Salicylic acid or derivatives - 1,4-dioxepine - Dioxepine - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Benzenoid - Vinylogous acid - Methyl ester - Lactone - Carboxylic acid ester - Ether - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organooxygen compound - Aromatic heteropolycyclic 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: 413.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 412.012 Da
• Monoisotopic Mass: 412.012 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 602.000
• 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