Chemical : (2S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-5-methylhexane-2,5-diol
Casrn : 62396-81-0 |
MolName : (2S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-5-methylhexane-2,5-diol |
MolecularFormula : C13H30O3Si |
Smiles : CC(C)(C)[Si](C)(C)OC[C@H](CCC(C)(C)O)O |
InChI : InChI=1S/C13H30O3Si/c1-12(2,3)17(6,7)16-10-11(14)8-9-13(4,5)15/h11,14-15H,8-10H2,1-7H3/t11-/m0/s1 |
InChIK : NFEOFUMCNRRZPM-NSHDSACASA-N |
CanonicalSyTyLFy : 4f51098879d7ce92 |
TotalMolweight : 262.464 |
Molweight : 262.464 |
MonoisotopicMass : 262.196422 |
CLogP : 3.1392 |
CLogS : -1.595 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 210.12 |
Relative PSA : 0.17228 |
PolarSurfaceArea : 49.69 |
Druglikeness : -81.052 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.76606 |
Molecular Complexity : 0.48104 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 16 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |