Chemical : (1aS,1bR,5aS,6aS)-3-(4-Methoxyphenyl)hexahydro-3H-oxireno[4,5]cyclopenta[1,2-d][1,3]dioxine
Casrn : 905580-85-0 |
MolName : (1aS,1bR,5aS,6aS)-3-(4-Methoxyphenyl)hexahydro-3H-oxireno[4,5]cyclopenta[1,2-d][1,3]dioxine |
MolecularFormula : C14H16O4 |
Smiles : COc1ccc(C2O[C@@H]([C@H]3O[C@H]3C3)[C@@H]3CO2)cc1 |
InChI : InChI=1S/C14H16O4/c1-15-10-4-2-8(3-5-10)14-16-7-9-6-11-13(17-11)12(9)18-14/h2-5,9,11-14H,6-7H2,1H3/t9-,11+,12-,13+,14?/m1/s1 |
InChIK : IBFVDAHLIIWJTI-ZBWLMNPYSA-N |
CanonicalSyTyLFy : 89706fd5f7df94ef |
TotalMolweight : 248.277 |
Molweight : 248.277 |
MonoisotopicMass : 248.10486 |
CLogP : 0.7803 |
CLogS : -2.448 |
H Acceptors : 4 |
TotalSurfaceArea : 182.69 |
Relative PSA : 0.26082 |
PolarSurfaceArea : 40.22 |
Druglikeness : 0.15943 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.61111 |
Molecula Flexibility : 0.38428 |
Molecular Complexity : 0.78175 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
2 Click to Load Molecule - (1aS,1bR,5aS,6aS)-3-(4-Methoxyphenyl)hexahydro-3H-oxireno[4,5]cyclopenta[1,2-d][1,3]dioxine
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