3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 10854201
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQXSVWJEQLFYJT-UNGRWJMUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.364 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.637 |
| Compound Name | 3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5615272000000004 |
| Inchi | InChI=1S/C20H30O4/c1-13-15(21)11-16-18(2,3)7-5-8-19(16,4)20(13,23)9-6-14-10-17(22)24-12-14/h10,13,16,23H,5-9,11-12H2,1-4H3/t13-,16+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients