[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] propanoate
PubChem CID: 163050031
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVJYFWUETXIRII-YDOWWZDFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.182 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.051 |
| Compound Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5306750181818183 |
| Inchi | InChI=1S/C18H24O4/c1-5-15(20)22-17-16-10(2)9-21-14(16)8-12-13(19)7-6-11(3)18(12,17)4/h9,11-12,17H,5-8H2,1-4H3/t11-,12-,17+,18+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](CCC3=O)C)C)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients