4-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-2-one
PubChem CID: 162982817
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C18H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPXXPCVCAHJUQP-SOLBZPMBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.217 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.1 |
| Compound Name | 4-[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.167109399999999 |
| Inchi | InChI=1S/C18H30O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h7,15-16H,6,8-12H2,1-5H3/t15-,16+,18-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@@H]1CCC(=O)C)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients