1393342-85-2

Basic information

• Product Name: C₃₀H₃₃NO₆
• CAS NO: 1393342-85-2
• Molecular Weight: 503.595
• Mol File: 1393342-85-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₃₀H₃₃NO₆(CAS DataBase Reference)
• NIST Chemistry Reference: C₃₀H₃₃NO₆(1393342-85-2)
• EPA Substance Registry System: C₃₀H₃₃NO₆(1393342-85-2)

Safety Data

• Hazardous Substances Data: 1393342-85-2(Hazardous Substances Data)

Upstream product

• 152424-25-4 2-(4-bromomethylphenyl)-5,5-dimethyl[1,3]dioxane 
• 125734-44-3 4-(hydroxymethyl)benzaldehyde diethyl acetal 
• 51359-78-5 4-(bromomethyl)benzaldehyde 

Relevant articles and documents

Water encapsulation in a polyoxapolyaza macrobicyclic compound

A new heteroditopic macrobicyclic compound (t2pN 5O3) containing two separate polyoxa and polyaza compartments was synthesized in good yield through a [1 + 1] tripod-tripod coupling strategy. The X-ray crystal structure of H3t 2pN5O33+ revealed the presence of one encapsulated water molecule accepting two hydrogen bonds from two protonated secondary amines and donating a hydrogen bond to one amino group. The acid-base behavior of the compound was studied by potentiometry at 298.2 K in aqueous solution and at ionic strength 0.10 M in KCl. The results revealed unusual protonation behavior, namely a surprisingly low fourth protonation constant contrary to what was expected for the compound. 1H NMR and DOSY experiments, as well as molecular modeling studies, showed that the water encapsulation and the conformation observed in the solid state are retained in solution. The strong binding of the encapsulated water molecule, reinforced by the cooperative occurrence of a trifurcated hydrogen bond at the polyether compartment of the macrobicycle, account for the very low log K4 H value obtained.