[(3S,3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
PubChem CID: 101674069
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFMPSELEYVMDRG-QLXYJTPWSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.665 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.506 |
| Compound Name | [(3S,3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.931925 |
| Inchi | InChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h10,12-13,15H,5-8H2,1-4H3/t10-,12-,13-,15-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@H](CCC(=C3[C@H]2OC1=O)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients