ethyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
PubChem CID: 156018787
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| Compound Synonyms | CHEMBL4643792 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSEPSLOCPQODTM-LURJTMIESA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.063 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.692 |
| Compound Name | ethyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8170077304347827 |
| Inchi | InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3/t6-/m0/s1 |
| Smiles | CCOC(=O)[C@H]1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients