Chemical : (1S,4S)-4-(Triphenylpropadienyl)cyclopent-2-en-1-ol
Casrn : 86296-80-2 |
MolName : (1S,4S)-4-(Triphenylpropadienyl)cyclopent-2-en-1-ol |
MolecularFormula : C26H22O |
Smiles : O[C@@H](C1)C=C[C@H]1C(c1ccccc1)=C=C(c1ccccc1)c1ccccc1 |
InChI : InChI=1S/C26H22O/c27-24-17-16-23(18-24)26(22-14-8-3-9-15-22)19-25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-17,23-24,27H,18H2/t23-,24+/m0/s1 |
InChIK : XSJRKGUOCQREMA-BJKOFHAPSA-N |
CanonicalSyTyLFy : b3330165bd9a9f6 |
TotalMolweight : 350.46 |
Molweight : 350.46 |
MonoisotopicMass : 350.167065 |
CLogP : 4.5103 |
CLogS : -5.115 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 286.33 |
Relative PSA : 0.045751 |
PolarSurfaceArea : 20.23 |
Druglikeness : 1.0101 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.40741 |
Molecula Flexibility : 0.33539 |
Molecular Complexity : 0.74421 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 10 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |