1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide
PubChem CID: 85844078
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| Compound Synonyms | 55604-88-1, 1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide, 3a-hydroxy-3,3a,7,7a-tetrahydrobenzofuran-2,6-dione, 3a-Hydroxy-7,7a-dihydro-3H-1-benzofuran-2,6-dione, 3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2,6-dione, CHEMBL4215922, HY-N9215, AKOS025288743, DA-49560, FS-10011, CS-0158993 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a-hydroxy-7,7a-dihydro-3H-1-benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C8H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USTIRZSUTZHBAK-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.601 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.258 |
| Compound Name | 1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1958175999999997 |
| Inchi | InChI=1S/C8H8O4/c9-5-1-2-8(11)4-7(10)12-6(8)3-5/h1-2,6,11H,3-4H2 |
| Smiles | C1C2C(CC(=O)O2)(C=CC1=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients