(2S,3s,6s,10r)-10-bromo-2-chloro-3,7,11,11-tetramethylspiro[5.5]undec-7-en-3-ol
PubChem CID: 21675029
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| Compound Synonyms | DB-257626, (2S,3s,6s,10r)-10-bromo-2-chloro-3,7,11,11-tetramethylspiro[5.5]undec-7-en-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,6S,9S,10S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H24BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTJRMMKSWBOFCC-DHMWGJHJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.939 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.084 |
| Compound Name | (2S,3s,6s,10r)-10-bromo-2-chloro-3,7,11,11-tetramethylspiro[5.5]undec-7-en-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.07 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 335.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.554820599999999 |
| Inchi | InChI=1S/C15H24BrClO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12,18H,6-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 |
| Smiles | CC1=CC[C@H](C([C@]12CC[C@]([C@H](C2)Cl)(C)O)(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