Chemical : (1S,2S)-2,4,4-Trimethyl-6-oxocyclohexyl acetate
Casrn : 61592-63-0 |
MolName : (1S,2S)-2,4,4-Trimethyl-6-oxocyclohexyl acetate |
MolecularFormula : C11H18O3 |
Smiles : C[C@@H](CC(C)(C)CC1=O)[C@@H]1OC(C)=O |
InChI : InChI=1S/C11H18O3/c1-7-5-11(3,4)6-9(13)10(7)14-8(2)12/h7,10H,5-6H2,1-4H3/t7-,10-/m0/s1 |
InChIK : WQOLNJNUEKCPCV-XVKPBYJWSA-N |
CanonicalSyTyLFy : 8b34e742e03e5469 |
TotalMolweight : 198.261 |
Molweight : 198.261 |
MonoisotopicMass : 198.125595 |
CLogP : 1.8462 |
CLogS : -2.31 |
H Acceptors : 3 |
TotalSurfaceArea : 157.47 |
Relative PSA : 0.22912 |
PolarSurfaceArea : 43.37 |
Druglikeness : -1.8092 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.22744 |
Molecular Complexity : 0.65353 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |