1-[(3R,5R,9R)-9-bromo-6,10,10-trimethylspiro[4.5]dec-6-en-3-yl]ethanone
PubChem CID: 163075290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(3R,5R,9R)-9-bromo-6,10,10-trimethylspiro[4.5]dec-6-en-3-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H23BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLWJAUBTYPWLDO-UMVBOHGHSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.147 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.826 |
| Compound Name | 1-[(3R,5R,9R)-9-bromo-6,10,10-trimethylspiro[4.5]dec-6-en-3-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.093 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 299.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.042262399999999 |
| Inchi | InChI=1S/C15H23BrO/c1-10-5-6-13(16)14(3,4)15(10)8-7-12(9-15)11(2)17/h5,12-13H,6-9H2,1-4H3/t12-,13-,15-/m1/s1 |
| Smiles | CC1=CC[C@H](C([C@@]12CC[C@H](C2)C(=O)C)(C)C)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients