(2R,3R,6R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-1,2-dimethylpiperidine
PubChem CID: 11623265
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,6R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-1,2-dimethylpiperidine |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C18H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIOUPFBHICGXGU-VLXASLQNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.435 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.898 |
| Compound Name | (2R,3R,6R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-1,2-dimethylpiperidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.241 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 277.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.141052 |
| Inchi | InChI=1S/C18H31NO/c1-5-6-7-8-9-10-11-12-13-17-14-15-18(20-4)16(2)19(17)3/h8-13,16-18H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,17+,18-/m1/s1 |
| Smiles | CCCC/C=C/C=C/C=C/[C@H]1CC[C@H]([C@H](N1C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients