Ethyl 2-hydroxy-2-(7-hydroxy-6-(methoxymethoxy)benzo[d][1,3]dioxol-4-yl)acetate - ≥97% , CAS No.874758-53-9

CAS: 874758-53-9 Cat. No.: E1237342 Summenformel: C₁₃H₁₆O₈ Molekulargewicht: 300.26

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(C1=CC(=C(C2=C1OCO2)O)OCOC)O

IUPAC Name

ethyl 2-hydroxy-2-[7-hydroxy-6-(methoxymethoxy)-1,3-benzodioxol-4-yl]acetate

InChIKey

HVXSQJJANFLGAW-UHFFFAOYSA-N

INCHI

1S/C13H16O8/c1-3-18-13(16)9(14)7-4-8(19-5-17-2)10(15)12-11(7)20-6-21-12/h4,9,14-15H,3,5-6H2,1-2H3

Molekulargewicht

300.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 300.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 300.085 Da
• Monoisotopic Mass: 300.085 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1