[(2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
PubChem CID: 100966794
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXXAPCMCUQFCMQ-KXWWZIMLSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.172 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.805 |
| Compound Name | [(2S,5R,6R)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0975366 |
| Inchi | InChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16?,17-/m1/s1 |
| Smiles | C[C@@H]1CCC23[C@@]1(CCC2)C(=C[C@]3(C)COC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pluchea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients