(4R,6S,9S)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undec-1-en-10-one
PubChem CID: 23425340
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 | (4R,6S,9S)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undec-1-en-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H23BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJHZWZQRQHDHNL-ZBINZKHDSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.486 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.848 |
| Compound Name | (4R,6S,9S)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undec-1-en-10-one |
| 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 | -4.2405624 |
| Inchi | InChI=1S/C15H23BrO/c1-10-7-8-15(9-12(10)17)11(2)5-6-13(16)14(15,3)4/h5,10,13H,6-9H2,1-4H3/t10-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2(CC1=O)C(=CC[C@H](C2(C)C)Br)C |
| 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