(2R,3R,5S)-3-bromo-2-[(Z,3R)-3-bromopent-1-enyl]-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxolane
PubChem CID: 162871670
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,5S)-3-bromo-2-[(Z,3R)-3-bromopent-1-enyl]-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxolane |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H19Br2ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKQZHWSHCZDGAY-CXDOEFTCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.9 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.892 |
| Compound Name | (2R,3R,5S)-3-bromo-2-[(Z,3R)-3-bromopent-1-enyl]-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]oxolane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.947 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.949 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.57 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.1458774 |
| Inchi | InChI=1S/C15H19Br2ClO/c1-3-5-6-7-13(18)15-10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8-9,11-15H,4,7,10H2,2H3/b6-5-,9-8-/t11-,12-,13-,14-,15+/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)Br |
| 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