[(4S,4aR,5R,6S)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
PubChem CID: 101600025
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5R,6S)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUUCYYLBLCWVCJ-IXEPNJCASA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.38 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.846 |
| Compound Name | [(4S,4aR,5R,6S)-3,4a,5-trimethyl-4-(2-methylprop-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.072307206896552 |
| Inchi | InChI=1S/C23H26O6/c1-11(2)21(25)28-16-9-8-15-18(24)19-17(13(5)10-27-19)20(23(15,7)14(16)6)29-22(26)12(3)4/h8,10,14,16,20H,1,3,9H2,2,4-7H3/t14-,16-,20+,23+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC=C2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C(=C)C)C)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients