(1S,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
PubChem CID: 162852939
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCESRPKOTSPFAU-QEJZJMRPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.077 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.799 |
| Compound Name | (1S,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7374133999999994 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]1C=C(CCC2=C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients