(1S,4aS,8aS)-5,5,8a-trimethyl-2'-propan-2-ylspiro[3,4,4a,6,7,8-hexahydronaphthalene-1,4'-cyclopent-2-ene]-1',2-dione
PubChem CID: 21577111
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,8aS)-5,5,8a-trimethyl-2'-propan-2-ylspiro[3,4,4a,6,7,8-hexahydronaphthalene-1,4'-cyclopent-2-ene]-1',2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXAMVLLELNWDFC-VDGAXYAQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.514 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.981 |
| Compound Name | (1S,4aS,8aS)-5,5,8a-trimethyl-2'-propan-2-ylspiro[3,4,4a,6,7,8-hexahydronaphthalene-1,4'-cyclopent-2-ene]-1',2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.509439599999999 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)14-11-20(12-15(14)21)17(22)8-7-16-18(3,4)9-6-10-19(16,20)5/h11,13,16H,6-10,12H2,1-5H3/t16-,19-,20-/m0/s1 |
| Smiles | CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@@H]3[C@@]2(CCCC3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients