(E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
PubChem CID: 21668711
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGXJWFWMLXWYDD-VGXMYUJSSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.093 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.583 |
| Compound Name | (E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.903071399999999 |
| Inchi | InChI=1S/C19H30O2/c1-14(12-20)6-8-16-15(2)7-9-17-18(3,13-21)10-5-11-19(16,17)4/h6,12,16-17,21H,2,5,7-11,13H2,1,3-4H3/b14-6+/t16-,17-,18-,19+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients