(1S,3R,4S,6R,7S,9R)-4-bromo-3-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
PubChem CID: 162925091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,4S,6R,7S,9R)-4-bromo-3-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H21BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOYIFPKKLJWDFK-RMDNDNTRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.663 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.599 |
| Compound Name | (1S,3R,4S,6R,7S,9R)-4-bromo-3-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.067 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4346507999999996 |
| Inchi | InChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@H]([C@@H]2C[C@H](O1)[C@H](O2)C/C=C\C#C)O)Br |
| Nring | 2.0 |
| 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