[(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate
PubChem CID: 163098546
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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 | [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H23BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OELZRAJPVXSYFO-PPLLAWBQSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.775 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.328 |
| Compound Name | [(Z,1S)-1-[(2S,7R)-7-[(1S)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]hex-3-en-5-ynyl] 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 | 1.0 |
| Esol | -4.264486400000001 |
| Inchi | InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1 |
| Smiles | CC[C@@H]([C@H]1CC=CC[C@H](O1)[C@H](C/C=C\C#C)OC(=O)C)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients