[(1S,4R,5aS,9aS,9bR)-1-acetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-4-yl] acetate
PubChem CID: 14165763
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4R,5aS,9aS,9bR)-1-acetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOZIZCAYPORZCT-BCDMZGRMSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.127 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.479 |
| Compound Name | [(1S,4R,5aS,9aS,9bR)-1-acetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.898353599999999 |
| Inchi | InChI=1S/C19H28O5/c1-11(20)23-14-9-15-18(3,4)7-6-8-19(15,5)16-13(14)10-22-17(16)24-12(2)21/h10,14-17H,6-9H2,1-5H3/t14-,15+,16-,17+,19+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](CCCC2(C)C)([C@@H]3C1=CO[C@H]3OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients