methyl (Z,9S,10S)-9-methoxy-10-trimethylsilyloxyoctadec-12-enoate
PubChem CID: 162933808
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (Z,9S,10S)-9-methoxy-10-trimethylsilyloxyoctadec-12-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C23H46O4Si |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVKODTLOGVHURD-HMLINFKKSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -5.147 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.849 |
| Compound Name | methyl (Z,9S,10S)-9-methoxy-10-trimethylsilyloxyoctadec-12-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.317 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.317 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C23H46O4Si/c1-7-8-9-10-12-16-19-22(27-28(4,5)6)21(25-2)18-15-13-11-14-17-20-23(24)26-3/h12,16,21-22H,7-11,13-15,17-20H2,1-6H3/b16-12-/t21-,22-/m0/s1 |
| Smiles | CCCCC/C=C\C[C@@H]([C@H](CCCCCCCC(=O)OC)OC)O[Si](C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients