(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine
PubChem CID: 163002831
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 | (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H20BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNLVYZURWKMAIT-WZXPDODCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.258 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.952 |
| Compound Name | (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine |
| 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 | -4.823222199999999 |
| Inchi | InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15+/m1/s1 |
| Smiles | CC[C@H]1[C@@H](C/C=C\C[C@H]([C@@H](O1)C/C=C\C#C)Cl)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients