A resorcin[4]arene hexameric capsule as a supramolecular catalyst in elimination and isomerization reactions
Tommaso Lorenzetto, Fabrizio Fabris and Alessandro Scarso
Beilstein J. Org. Chem. 2022, 18, 337–349.
https://doi.org/10.3762/bjoc.18.38
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C72H112O8 |
| Molecular Weight | 1105.66 g/mol |
| Exact Mass | 1104.8357 Da |
| InChI |
InChI=1S/C72H112O8/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3/h45-56,73-80H,5-44H2,1-4H3/t53-,54+,55-,56+
|
| InChIKey |
NLPGYPIHQCVVRO-CTFKYTAWSA-N
|
| SMILES |
CCCCCCCCCCC[C@H]1C2=C(C=C(C(=C2)[C@@H](CCCCCCCCCCC)C3=C(C=C(C(=C3)[C@@H](CCCCCCCCCCC)C4=CC(=C(C=C4O)O)[C@@H](CCCCCCCCCCC)C5=CC1=C(C=C5O)O)O)O)O)O
|
| Number of Atoms | 192 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 8 |
| Atoms in the Largest π-System | 8 |
| XLogP | 25.6 |
