[(2R,3R,5R)-5-[(E,1S)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-yl] acetate
PubChem CID: 11772642
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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 | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,5R)-5-[(E,1S)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C17H23BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUFQJMZKMZGEFE-GIGMYMNUSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.58 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.32 |
| Compound Name | [(2R,3R,5R)-5-[(E,1S)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.083 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.1039864 |
| Inchi | InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15+,16+,17+/m0/s1 |
| Smiles | CC/C=C/C[C@@H]([C@H]1C[C@H]([C@H](O1)C/C=C/C#C)OC(=O)C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients