(2R,3R,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID: 163071488
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H20BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWALZYVILRSXNY-FGARJFSKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.911 |
| Compound Name | (2R,3R,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.039 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 331.67 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7572222 |
| Inchi | InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7?/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)C/C=C\C#C)Cl)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients