[(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate
PubChem CID: 162893827
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H21ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXOOXRMKKQERSU-DOBBUTPTSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.176 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.623 |
| Compound Name | [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.118 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.598391 |
| Inchi | InChI=1S/C17H21ClO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h1,5-9,11,14-17H,10,12H2,2-3H3/b7-5+,8-6-,11-9-/t14-,15+,16-,17-/m1/s1 |
| Smiles | C/C=C/C=C\[C@H]1[C@@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients