(3R,4S,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-3,9-diol
PubChem CID: 102233553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4S,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H24BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWLYVKVOGXYQCU-OGMFBOKVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.517 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.973 |
| Compound Name | (3R,4S,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.065 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 351.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.074414399999999 |
| Inchi | InChI=1S/C15H24BrClO2/c1-9-7-10(18)12(16)13(2,3)15(9)6-5-14(4,19)11(17)8-15/h10-12,18-19H,1,5-8H2,2-4H3/t10-,11+,12-,14-,15+/m1/s1 |
| Smiles | C[C@]1(CC[C@]2(C[C@@H]1Cl)C(=C)C[C@H]([C@H](C2(C)C)Br)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Odorus (Plant) Rel Props:Source_db:cmaup_ingredients