Chemical : (1S,2S)-3-Oxocyclohexane-1,2-diyl dibenzoate
Casrn : 61140-49-6 |
MolName : (1S,2S)-3-Oxocyclohexane-1,2-diyl dibenzoate |
MolecularFormula : C20H18O5 |
Smiles : O=C(c1ccccc1)O[C@@H](CCCC1=O)[C@@H]1OC(c1ccccc1)=O |
InChI : InChI=1S/C20H18O5/c21-16-12-7-13-17(24-19(22)14-8-3-1-4-9-14)18(16)25-20(23)15-10-5-2-6-11-15/h1-6,8-11,17-18H,7,12-13H2/t17-,18+/m0/s1 |
InChIK : MGYZVFGNSGXGHL-ZWKOTPCHSA-N |
CanonicalSyTyLFy : fd08ccd60d5b6b3c |
TotalMolweight : 338.358 |
Molweight : 338.358 |
MonoisotopicMass : 338.115425 |
CLogP : 3.4962 |
CLogS : -4.164 |
H Acceptors : 5 |
TotalSurfaceArea : 259.05 |
Relative PSA : 0.22822 |
PolarSurfaceArea : 69.67 |
Druglikeness : -3.9915 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56 |
Molecula Flexibility : 0.30212 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |