[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163077473
Connections displayed (default: 10).
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| 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] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXXUTDJJIXJPLZ-DHGOMEPGSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.048 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.559 |
| Compound Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.131695466666667 |
| Inchi | InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients