Divaricataester A
PubChem CID: 101866713
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Divaricataester A, Proline, 1-(2-(2-furanyl)-2-oxoethyl)-5-oxo-, ethyl ester, 1049708-12-4, ethyl 1-(2-(furan-2-yl)-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate, ethyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 76.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C13H15NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWUUZROJPBYPLJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.172 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.846 |
| Compound Name | Divaricataester A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 265.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 265.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 265.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.862979842105263 |
| Inchi | InChI=1S/C13H15NO5/c1-2-18-13(17)9-5-6-12(16)14(9)8-10(15)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3 |
| Smiles | CCOC(=O)C1CCC(=O)N1CC(=O)C2=CC=CO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients