Chemical : (2R)-6-Ethoxy-1,6-dioxohexan-2-yl benzoate
Casrn : 86535-40-2 |
MolName : (2R)-6-Ethoxy-1,6-dioxohexan-2-yl benzoate |
MolecularFormula : C15H18O5 |
Smiles : CCOC(CCC[C@H](C=O)OC(c1ccccc1)=O)=O |
InChI : InChI=1S/C15H18O5/c1-2-19-14(17)10-6-9-13(11-16)20-15(18)12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9-10H2,1H3/t13-/m1/s1 |
InChIK : GNGWLCLWAZJBBV-CYBMUJFWSA-N |
CanonicalSyTyLFy : 24ccdcf1f0bb598c |
TotalMolweight : 278.303 |
Molweight : 278.303 |
MonoisotopicMass : 278.115425 |
CLogP : 2.1203 |
CLogS : -2.856 |
H Acceptors : 5 |
TotalSurfaceArea : 228.1 |
Relative PSA : 0.25918 |
PolarSurfaceArea : 69.67 |
Druglikeness : -25.322 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.51005 |
Molecular Complexity : 0.57505 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |