Chemical : (1S,3R)-3-tert-Butyl-1-phenyl-1,5-dihydro-3H-2,4-benzodioxepine
Casrn : 84674-09-9 |
MolName : (1S,3R)-3-tert-Butyl-1-phenyl-1,5-dihydro-3H-2,4-benzodioxepine |
MolecularFormula : C19H22O2 |
Smiles : CC(C)(C)[C@H](OC1)O[C@@H](c2ccccc2)c2c1cccc2 |
InChI : InChI=1S/C19H22O2/c1-19(2,3)18-20-13-15-11-7-8-12-16(15)17(21-18)14-9-5-4-6-10-14/h4-12,17-18H,13H2,1-3H3/t17-,18+/m0/s1 |
InChIK : LBNREDAYSIPIJM-ZWKOTPCHSA-N |
CanonicalSyTyLFy : 9bef047128087e3d |
TotalMolweight : 282.382 |
Molweight : 282.382 |
MonoisotopicMass : 282.16198 |
CLogP : 4.2564 |
CLogS : -3.974 |
H Acceptors : 2 |
TotalSurfaceArea : 225.47 |
Relative PSA : 0.088704 |
PolarSurfaceArea : 18.46 |
Druglikeness : -4.0663 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.33339 |
Molecular Complexity : 0.75619 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |