PHENYL 2-HYDROXY-4，5-DIMETHOXYBENZOATE - ≥98% , CAS No.877997-98-3

CAS: 877997-98-3 Cat. No.: P733621 Summenformel: C₁₅H₁₄O₅ Molekulargewicht: 274.27 PubChem CID: 53424183

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C=C(C(=C1)C(=O)OC2=CC=CC=C2)O)OC
• IUPAC Name: phenyl 2-hydroxy-4,5-dimethoxybenzoate
• InChIKey: JXURAFZSOJQXKD-UHFFFAOYSA-N
• INCHI: 1S/C15H14O5/c1-18-13-8-11(12(16)9-14(13)19-2)15(17)20-10-6-4-3-5-7-10/h3-9,16H,1-2H3
• Isomere SMILES: COC1=C(C=C(C(=C1)C(=O)OC2=CC=CC=C2)O)OC
• PubChem CID: 53424183
• Molekulargewicht: 274.27

Taxonomic Classification

Taxonomy Tree

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

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 274.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 274.084 Da
• Monoisotopic Mass: 274.084 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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