(2S)-3-[(1Z,5Z,17S)-17-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol
PubChem CID: 163047010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-3-[(1Z,5Z,17S)-17-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPVHGPAQJWEPFH-SMRXFIIOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.738 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.012 |
| Compound Name | (2S)-3-[(1Z,5Z,17S)-17-hydroxyoctadeca-1,5-dien-3-ynoxy]propane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.147793 |
| Inchi | InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3/b9-7-,17-15-/t20-,21-/m0/s1 |
| Smiles | C[C@@H](CCCCCCCCCC/C=C\C#C/C=C\OC[C@H](CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients