(2R,3R,5R)-5-[(E,1R)-1-bromohex-3-enyl]-2-[(Z)-pent-2-en-4-ynyl]oxolan-3-ol
PubChem CID: 163087566
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5R)-5-[(E,1R)-1-bromohex-3-enyl]-2-[(Z)-pent-2-en-4-ynyl]oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H21BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMJPNJYVWXJAHL-VYTKHYRPSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.189 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.117 |
| Compound Name | (2R,3R,5R)-5-[(E,1R)-1-bromohex-3-enyl]-2-[(Z)-pent-2-en-4-ynyl]oxolan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.072 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.616257 |
| Inchi | InChI=1S/C15H21BrO2/c1-3-5-7-9-12(16)15-11-13(17)14(18-15)10-8-6-4-2/h2,5-8,12-15,17H,3,9-11H2,1H3/b7-5+,8-6-/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC/C=C/C[C@H]([C@H]1C[C@H]([C@H](O1)C/C=C\C#C)O)Br |
| Nring | 4.0 |
| 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 - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients