[(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-chloropent-1-enyl]oxolan-3-yl] acetate
PubChem CID: 163021972
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-chloropent-1-enyl]oxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C17H22Cl2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFEVOEOMQSLWCB-BQEBJVNISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.879 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.834 |
| Compound Name | [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-chloropent-1-enyl]oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 345.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9537492000000003 |
| Inchi | InChI=1S/C17H22Cl2O3/c1-4-6-7-8-14(19)16-11-17(21-12(3)20)15(22-16)10-9-13(18)5-2/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3/b7-6-,10-9-/t13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC[C@H](/C=C\[C@H]1[C@@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)OC(=O)C)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients