Chemical : (1S,2R,5S)-2-tert-Butyl-5-methylcyclohexan-1-ol
Casrn : 825637-01-2 |
MolName : (1S,2R,5S)-2-tert-Butyl-5-methylcyclohexan-1-ol |
MolecularFormula : C11H22O |
Smiles : C[C@@H](CC[C@@H]1C(C)(C)C)C[C@@H]1O |
InChI : InChI=1S/C11H22O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h8-10,12H,5-7H2,1-4H3/t8-,9+,10+/m1/s1 |
InChIK : OLSGPMSPGKZAEI-UTLUCORTSA-N |
CanonicalSyTyLFy : bd87131050514bab |
TotalMolweight : 170.295 |
Molweight : 170.295 |
MonoisotopicMass : 170.167065 |
CLogP : 2.977 |
CLogS : -2.678 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 144.58 |
Relative PSA : 0.090607 |
PolarSurfaceArea : 20.23 |
Druglikeness : -5.954 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.43355 |
Molecular Complexity : 0.61893 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |