Chemical : (2R)-6-(3-Formylphenoxy)-2-hydroxyhexyl octanoate
Casrn : 918531-73-4 |
MolName : (2R)-6-(3-Formylphenoxy)-2-hydroxyhexyl octanoate |
MolecularFormula : C21H32O5 |
Smiles : CCCCCCCC(OC[C@@H](CCCCOc1cc(C=O)ccc1)O)=O |
InChI : InChI=1S/C21H32O5/c1-2-3-4-5-6-13-21(24)26-17-19(23)11-7-8-14-25-20-12-9-10-18(15-20)16-22/h9-10,12,15-16,19,23H,2-8,11,13-14,17H2,1H3/t19-/m1/s1 |
InChIK : WZIYHIIMIPOTAJ-LJQANCHMSA-N |
CanonicalSyTyLFy : b56fcce6b93ec96d |
TotalMolweight : 364.48 |
Molweight : 364.48 |
MonoisotopicMass : 364.224975 |
CLogP : 5.0093 |
CLogS : -4.462 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 313.02 |
Relative PSA : 0.18906 |
PolarSurfaceArea : 72.83 |
Druglikeness : -29.453 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.80769 |
Molecula Flexibility : 0.59797 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 16 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |