[(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl] benzoate
PubChem CID: 162871901
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNKDWYBLURKAMD-WLRLJWMZSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.14 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.981 |
| Compound Name | [(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.064576799999999 |
| Inchi | InChI=1S/C22H28O2/c1-15-9-11-19-16(2)10-12-20(21(19)13-15)17(3)14-24-22(23)18-7-5-4-6-8-18/h4-8,13,17,19-21H,2,9-12,14H2,1,3H3/t17-,19-,20-,21+/m1/s1 |
| Smiles | CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2[C@H](C)COC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients