[(1S,2R,3R,5R,6R,7S)-2-[2-(furan-3-yl)ethyl]-2-hydroxy-3,7-dimethyl-8-oxo-9-oxatricyclo[5.3.3.01,6]tridecan-5-yl] acetate
PubChem CID: 38351980
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,3R,5R,6R,7S)-2-[2-(furan-3-yl)ethyl]-2-hydroxy-3,7-dimethyl-8-oxo-9-oxatricyclo[5.3.3.01,6]tridecan-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRXALCWIVBLUAS-HQGXMBNISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.202 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.829 |
| Compound Name | [(1S,2R,3R,5R,6R,7S)-2-[2-(furan-3-yl)ethyl]-2-hydroxy-3,7-dimethyl-8-oxo-9-oxatricyclo[5.3.3.01,6]tridecan-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003494057142857 |
| Inchi | InChI=1S/C22H30O6/c1-14-11-17(28-15(2)23)18-20(3)7-4-8-21(18,13-27-19(20)24)22(14,25)9-5-16-6-10-26-12-16/h6,10,12,14,17-18,25H,4-5,7-9,11,13H2,1-3H3/t14-,17-,18+,20+,21-,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@]3(CCC[C@@]2([C@]1(CCC4=COC=C4)O)COC3=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients