(S)-3-Ethyl-5,6,7-Trimethoxyphthalide
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL450406 | |
| PubChem: | 25135574 | |
| IUPAC: | (3S)-3-ethyl-5,6,7-trimethoxy-3H-2-benzofuran-1-one | |
| Standard InChI: | InChI=1S/C13H16O5/c1-5-8-7-6-9(15-2)11(16-3)12(17-4)10(7)13(14)18-8/h6,8H,5H2,1-4H3/t8-/m0/s1 | |
| Standard InChI Key: | IFZFGLFEHCJCMD-QMMMGPOBSA-N | |
| SMILES: | CC[C@@H]1OC(=O)c2c1cc(OC)c(c2OC)OC | |
Molecular propeties
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| AlogP: | 2.33 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 252.1 | |
| Topological polar surface area: | 54 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.462 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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