[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-yl] acetate
PubChem CID: 14431892
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4752283 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C17H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMDVSLKCVMKCRK-VIFPVBQESA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.847 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.459 |
| Compound Name | [(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5708328 |
| Inchi | InChI=1S/C17H20O3/c1-9-6-5-7-13-14(9)11(3)15-10(2)8-19-17(15)16(13)20-12(4)18/h8-9H,5-7H2,1-4H3/t9-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC(=O)C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients