[(1R,5aS,9R,9aS,9bS)-1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate
PubChem CID: 101262517
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5aS,9R,9aS,9bS)-1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCGWXCHOMWPIBD-ZAPJKBGESA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.478 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.953 |
| Compound Name | [(1R,5aS,9R,9aS,9bS)-1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9003242 |
| Inchi | InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3/t12-,13+,14+,15+,17+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](OCC3=CC2)O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients