[(2R,4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 21575639
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPTQILMAQBXIFM-RDZAWVCESA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.768 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.406 |
| Compound Name | [(2R,4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2579295999999998 |
| Inchi | InChI=1S/C17H28O3/c1-10(2)17(19)7-6-11(3)14-9-16(20-13(5)18)12(4)8-15(14)17/h8,10-11,14-16,19H,6-7,9H2,1-5H3/t11-,14+,15+,16-,17-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]([C@@H]2[C@H]1C[C@H](C(=C2)C)OC(=O)C)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients