[(4aR,5S,8R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101548941
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4aR,5S,8R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKTLRZDTNYOLPZ-ACEIYJSQSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.656 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.553 |
| Compound Name | [(4aR,5S,8R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7868218000000007 |
| Inchi | InChI=1S/C20H28O5/c1-6-11(2)17(21)24-16-8-7-12(3)19(5)9-14-13(4)18(22)25-20(14,23)10-15(16)19/h6,12,15-16,23H,7-10H2,1-5H3/b11-6-/t12-,15-,16+,19+,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1C[C@]3(C(=C(C(=O)O3)C)C2)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients