(2R,3R,5S)-3-bromo-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-methoxypent-1-enyl]oxolane
PubChem CID: 163004222
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,5S)-3-bromo-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-methoxypent-1-enyl]oxolane |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C16H22BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASFVDGVLCUHZLD-YZPSHYPBSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.218 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.646 |
| Compound Name | (2R,3R,5S)-3-bromo-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(Z,3R)-3-methoxypent-1-enyl]oxolane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.049 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 361.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.203583399999999 |
| Inchi | InChI=1S/C16H22BrClO2/c1-4-6-7-8-14(18)16-11-13(17)15(20-16)10-9-12(5-2)19-3/h1,6-7,9-10,12-16H,5,8,11H2,2-3H3/b7-6-,10-9-/t12-,13-,14-,15-,16+/m1/s1 |
| Smiles | CC[C@H](/C=C\[C@@H]1[C@@H](C[C@H](O1)[C@@H](C/C=C\C#C)Cl)Br)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients