[(1S,3aR,4S,8aS)-8a-hydroxy-1,6-dimethyl-3-oxo-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate
PubChem CID: 163050549
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3aR,4S,8aS)-8a-hydroxy-1,6-dimethyl-3-oxo-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVFNKLGKPLDJCK-NTCOEUGSSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.105 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.282 |
| Compound Name | [(1S,3aR,4S,8aS)-8a-hydroxy-1,6-dimethyl-3-oxo-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2938234 |
| Inchi | InChI=1S/C20H24O5/c1-12-8-9-20(23)13(2)11-16(21)18(20)17(10-12)25-19(22)14-4-6-15(24-3)7-5-14/h4-7,10,13,17-18,23H,8-9,11H2,1-3H3/t13-,17-,18+,20-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@H]2[C@@]1(CCC(=C[C@@H]2OC(=O)C3=CC=C(C=C3)OC)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients