(2S,4R,4aR,8aS)-2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
PubChem CID: 21587479
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4R,4aR,8aS)-2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H25BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWIMVZOTFMQQMT-UNQGMJICSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.878 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.194 |
| Compound Name | (2S,4R,4aR,8aS)-2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.109 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0925616 |
| Inchi | InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h8,10-11,13,17H,5-7,9H2,1-4H3/t11-,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C[C@]2([C@@]1(C=C(CC2)C(C)C)O)C)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients