ethyl 1-ethoxy-7,8,9-trihydroxy-3,5-dioxo-2H-cyclopenta[c]isochromene-1-carboxylate
PubChem CID: 156012002
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4637607 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 1-ethoxy-7,8,9-trihydroxy-3,5-dioxo-2H-cyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDBMEAOPAHNRAY-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.851 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.372 |
| Compound Name | ethyl 1-ethoxy-7,8,9-trihydroxy-3,5-dioxo-2H-cyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.009212584615385 |
| Inchi | InChI=1S/C17H16O9/c1-3-24-16(23)17(25-4-2)6-9(19)14-11(17)10-7(15(22)26-14)5-8(18)12(20)13(10)21/h5,18,20-21H,3-4,6H2,1-2H3 |
| Smiles | CCOC(=O)C1(CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)OCC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients