[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
PubChem CID: 162961542
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 | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSWGVZCNRWLIGE-DDZQOMKZSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.65 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.191 |
| Compound Name | [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7365226000000002 |
| Inchi | InChI=1S/C20H26O5/c1-10(2)8-15(22)25-18-16-12(4)19(23)24-13(16)9-20(5)14(21)7-6-11(3)17(18)20/h8,13-14,16-18,21H,3-4,6-7,9H2,1-2,5H3/t13-,14+,16+,17+,18-,20-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]1C(=C)CC[C@H]3O)C)OC(=O)C2=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients