4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
PubChem CID: 162947010
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUJSGFSNNRFGGC-JSRQGNBESA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.175 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.795 |
| Compound Name | 4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3874288 |
| Inchi | InChI=1S/C17H30O3/c1-6-19-16-15-13(11(2)3)9-10-17(15,5)14(20-16)8-7-12(4)18/h11,13-16H,6-10H2,1-5H3/t13-,14+,15+,16+,17-/m1/s1 |
| Smiles | CCO[C@@H]1[C@@H]2[C@H](CC[C@@]2([C@@H](O1)CCC(=O)C)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients