(2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID: 90477400
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H20BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMDYCUMSABQCMS-LTTWHYBNSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.828 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.094 |
| Compound Name | (2R,3S,5Z,8R)-3-bromo-8-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyl-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.039 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 331.67 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.757222199999999 |
| Inchi | InChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#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