[(1R)-1-[(1S,6S,7S)-6-bromo-7-ethylcyclooct-3-en-1-yl]hex-3-en-5-ynyl] acetate
PubChem CID: 162974105
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R)-1-[(1S,6S,7S)-6-bromo-7-ethylcyclooct-3-en-1-yl]hex-3-en-5-ynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C18H25BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODYCAZSSUVCHNU-XLAORIBOSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.374 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.383 |
| Compound Name | [(1R)-1-[(1S,6S,7S)-6-bromo-7-ethylcyclooct-3-en-1-yl]hex-3-en-5-ynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.104 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 353.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.87896 |
| Inchi | InChI=1S/C18H25BrO2/c1-4-6-7-12-18(21-14(3)20)16-10-8-9-11-17(19)15(5-2)13-16/h1,6-9,15-18H,5,10-13H2,2-3H3/t15-,16-,17-,18+/m0/s1 |
| Smiles | CC[C@H]1C[C@H](CC=CC[C@@H]1Br)[C@@H](CC=CC#C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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