(E,1R)-1-[(2R,4S,5S)-4-bromo-5-[[(2R,3R)-3-ethyloxiran-2-yl]methyl]oxolan-2-yl]hex-3-en-5-yn-1-ol
PubChem CID: 14411918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 42.0 |
|---|---|
| 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 | (E,1R)-1-[(2R,4S,5S)-4-bromo-5-[[(2R,3R)-3-ethyloxiran-2-yl]methyl]oxolan-2-yl]hex-3-en-5-yn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H21BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDQFURANXHAJLL-SMUGRMHISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.004 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.697 |
| Compound Name | (E,1R)-1-[(2R,4S,5S)-4-bromo-5-[[(2R,3R)-3-ethyloxiran-2-yl]methyl]oxolan-2-yl]hex-3-en-5-yn-1-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 | -3.2366507999999996 |
| Inchi | InChI=1S/C15H21BrO3/c1-3-5-6-7-11(17)14-8-10(16)13(19-14)9-15-12(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](O1)C[C@H]2[C@H](C[C@@H](O2)[C@@H](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