[(3aR,4aS,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] 2-methylpropanoate
PubChem CID: 162851030
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4aS,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPBYSCRNRSFQDZ-PPLBCVRQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.426 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.836 |
| Compound Name | [(3aR,4aS,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8904605999999995 |
| Inchi | InChI=1S/C19H26O4/c1-10(2)17(20)23-16-7-6-11(3)14-8-13-12(4)18(21)22-15(13)9-19(14,16)5/h6,10,13-16H,4,7-9H2,1-3,5H3/t13-,14+,15-,16-,19-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C)OC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients