(1S,2S,4R)-1,2-dibromo-4-[(2R)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
PubChem CID: 162855690
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4R)-1,2-dibromo-4-[(2R)-1,2-dibromopropan-2-yl]-1-methylcyclohexane |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C10H16Br4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQAKZPPEUZUAJR-KATARQTJSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.469 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.173 |
| Compound Name | (1S,2S,4R)-1,2-dibromo-4-[(2R)-1,2-dibromopropan-2-yl]-1-methylcyclohexane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.794 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.799 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 455.85 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.646494799999999 |
| Inchi | InChI=1S/C10H16Br4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H](C[C@@H]1Br)[C@](C)(CBr)Br)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients