1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone
PubChem CID: 10403093
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| Topological Polar Surface Area | 30.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H27NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOQCDTWBLXKMJU-RMKJFREFSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.201 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.926 |
| Compound Name | 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6804520782608705 |
| Inchi | InChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h4-6,10-11,13-15,17-18,20-21H,2-3,7-9,12H2,1H3/b10-4+/t17-,18+,20+,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CCC/C=C/C3=CC=CC=N3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients