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

CAS: 877997-98-3 Cat. No.: P733621 Fórmula: C₁₅H₁₄O₅ Peso molecular: 274.27 PubChem CID: 53424183

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

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

SMILES isoméricas

COC1=C(C=C(C(=C1)C(=O)OC2=CC=CC=C2)O)OC

PubChem CID

53424183

Peso molecular

274.27

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: 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
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 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