(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
PubChem CID: 162906642
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIRSXUDXJJMDJP-SEBNEYGDSA-N |
| Fcsp3 | 0.8 |
| Logs | 0.347 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.702 |
| Compound Name | (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1752079999999996 |
| Inchi | InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]13CC=C([C@H](C3)[C@]2(C)C=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Source_db:cmaup_ingredients