[(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
PubChem CID: 162988032
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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 | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXXPDJVJYDZZOJ-SOKJMZBUSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.318 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.749 |
| Compound Name | [(1S,2R,5S,6S,7S)-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7699366 |
| Inchi | InChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3/t12-,14+,15-,16+,17+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]13CC=C([C@H](C3)[C@]2(C)COC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Source_db:cmaup_ingredients