[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163036998
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLUVNRYSRSASIH-JADVLZJKSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.797 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.427 |
| Compound Name | [(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.274620933333335 |
| Inchi | InChI=1S/C24H30O6/c1-8-13(4)23(27)29-17-10-9-16-19(25)20-18(14(5)11-28-20)21(24(16,7)15(17)6)30-22(26)12(2)3/h8,11,15-17,21H,2,9-10H2,1,3-7H3/b13-8+/t15-,16+,17-,21+,24+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC[C@@H]2C(=O)C3=C([C@H]([C@@]2([C@H]1C)C)OC(=O)C(=C)C)C(=CO3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients