[(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate
PubChem CID: 162914133
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RXXAPCMCUQFCMQ-OSMBCOQSSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | [(1R,2R,5R,6S)-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,5R,6S)-2,4,6-trimethyl-2-tricyclo[3.3.3.01,5]undec-3-enyl]methyl acetate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]23[C@@]1(CCC2)C(=C[C@@]3(C)COC(=O)C)C |
| Xlogp | 4.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H26O2 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients