Chemical : (2R)-6-(3-Formylphenoxy)-2-hydroxyhexyl hexanoate
Casrn : 918531-71-2 |
MolName : (2R)-6-(3-Formylphenoxy)-2-hydroxyhexyl hexanoate |
MolecularFormula : C19H28O5 |
Smiles : CCCCCC(OC[C@@H](CCCCOc1cc(C=O)ccc1)O)=O |
InChI : InChI=1S/C19H28O5/c1-2-3-4-11-19(22)24-15-17(21)9-5-6-12-23-18-10-7-8-16(13-18)14-20/h7-8,10,13-14,17,21H,2-6,9,11-12,15H2,1H3/t17-/m1/s1 |
InChIK : FSMLDRBOZFZXTK-QGZVFWFLSA-N |
CanonicalSyTyLFy : c7102e0591f6b7e1 |
TotalMolweight : 336.426 |
Molweight : 336.426 |
MonoisotopicMass : 336.193675 |
CLogP : 4.1005 |
CLogS : -3.922 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 285.5 |
Relative PSA : 0.20729 |
PolarSurfaceArea : 72.83 |
Druglikeness : -19.679 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.79167 |
Molecula Flexibility : 0.59731 |
Molecular Complexity : 0.59188 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |