[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
PubChem CID: 163038752
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNDVTATUDYVDLR-VRRSIBRQSA-N |
| Fcsp3 | 0.56 |
| Logs | -5.527 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.378 |
| Compound Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.817509838709678 |
| Inchi | InChI=1S/C25H32O6/c1-13(2)10-19(26)30-18-9-8-17-22(28)23-21(15(5)12-29-23)24(25(17,7)16(18)6)31-20(27)11-14(3)4/h10-12,16-18,24H,8-9H2,1-7H3/t16-,17+,18-,24+,25+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C=C(C)C)C)OC(=O)C=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