Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate
Casrn : 63883-18-1 |
MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate |
MolecularFormula : C22H22O6 |
Smiles : CC1(C)OC(COC(Cc(cc2)cc(OCc3c4cccc3)c2C4=O)=O)CO1 |
InChI : InChI=1S/C22H22O6/c1-22(2)27-13-16(28-22)12-26-20(23)10-14-7-8-18-19(9-14)25-11-15-5-3-4-6-17(15)21(18)24/h3-9,16H,10-13H2,1-2H3/t16-/m0/s1 |
InChIK : MEEAPNCGAKISDY-INIZCTEOSA-N |
CanonicalSyTyLFy : 3e431e221c6b3ee9 |
TotalMolweight : 382.411 |
Molweight : 382.411 |
MonoisotopicMass : 382.14164 |
CLogP : 2.8141 |
CLogS : -4.711 |
H Acceptors : 6 |
TotalSurfaceArea : 283.99 |
Relative PSA : 0.23268 |
PolarSurfaceArea : 71.06 |
Druglikeness : -10.063 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.43489 |
Molecular Complexity : 0.8293 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-92-0 | none | none | 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 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
2 Click to Load Molecule - (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate
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