[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
PubChem CID: 162878607
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C23H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRCJXKXKNAJRTJ-BISBRFNCSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -5.344 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.866 |
| Compound Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylpropoxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1789676571428584 |
| Inchi | InChI=1S/C23H32O5/c1-12(2)10-27-21-18-14(5)11-26-20(18)19(24)16-8-9-17(15(6)23(16,21)7)28-22(25)13(3)4/h11-12,15-17,21H,3,8-10H2,1-2,4-7H3/t15-,16+,17-,21+,23+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OCC(C)C)C)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients