2-[(1R,3S,5R)-3-bromo-2,2,5-trimethylcyclopentyl]-5-methylphenol
PubChem CID: 162967087
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,3S,5R)-3-bromo-2,2,5-trimethylcyclopentyl]-5-methylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C15H21BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHWOCCKVFMTBKE-DDTOSNHZSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.074 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.779 |
| Compound Name | 2-[(1R,3S,5R)-3-bromo-2,2,5-trimethylcyclopentyl]-5-methylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.078 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 297.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.977639670588235 |
| Inchi | InChI=1S/C15H21BrO/c1-9-5-6-11(12(17)7-9)14-10(2)8-13(16)15(14,3)4/h5-7,10,13-14,17H,8H2,1-4H3/t10-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C([C@H]1C2=C(C=C(C=C2)C)O)(C)C)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients