(2R,4Z,7Z,9S)-2-[(1S)-1-bromopropyl]-9-[(Z)-but-1-en-3-ynyl]-2,3,6,9-tetrahydrooxonine
PubChem CID: 163036368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4Z,7Z,9S)-2-[(1S)-1-bromopropyl]-9-[(Z)-but-1-en-3-ynyl]-2,3,6,9-tetrahydrooxonine |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H19BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVDYTGRFTGJTLL-QMRJKOCLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.482 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.111 |
| Compound Name | (2R,4Z,7Z,9S)-2-[(1S)-1-bromopropyl]-9-[(Z)-but-1-en-3-ynyl]-2,3,6,9-tetrahydrooxonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.062 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 295.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.3703639999999995 |
| Inchi | InChI=1S/C15H19BrO/c1-3-5-10-13-11-8-6-7-9-12-15(17-13)14(16)4-2/h1,5,7-11,13-15H,4,6,12H2,2H3/b9-7-,10-5-,11-8-/t13-,14+,15-/m1/s1 |
| Smiles | CC[C@@H]([C@H]1C/C=C\C/C=C\[C@H](O1)/C=C\C#C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients