[(Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-ynyl] acetate
PubChem CID: 23427016
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-ynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C17H21BrCl2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJTPAUDBSKEZCC-YBBRQPSQSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.863 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.278 |
| Compound Name | [(Z,1S,2S)-1-[(2R,3S,5E,8R)-3-bromo-5-chloro-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-2-chlorohex-3-en-5-ynyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.005 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.005 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 424.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.0789044 |
| Inchi | InChI=1S/C17H21BrCl2O3/c1-4-6-7-14(20)17(22-11(3)21)16-9-8-12(19)10-13(18)15(5-2)23-16/h1,6-8,13-17H,5,9-10H2,2-3H3/b7-6-,12-8+/t13-,14-,15+,16+,17+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C/C(=C\C[C@@H](O1)[C@@H]([C@H](/C=C\C#C)Cl)OC(=O)C)/Cl)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients