Chemical : (2H-1,3-Benzodioxol-5-yl)methyl 1-methyl-3-(propan-2-yl)cyclopentane-1-carboxylate
Casrn : 5421-35-2 |
MolName : (2H-1,3-Benzodioxol-5-yl)methyl 1-methyl-3-(propan-2-yl)cyclopentane-1-carboxylate |
MolecularFormula : C18H24O4 |
Smiles : CC(C)[C@@H](CC1)C[C@]1(C)C(OCc(cc1)cc2c1OCO2)=O |
InChI : InChI=1S/C18H24O4/c1-12(2)14-6-7-18(3,9-14)17(19)20-10-13-4-5-15-16(8-13)22-11-21-15/h4-5,8,12,14H,6-7,9-11H2,1-3H3/t14-,18-/m1/s1 |
InChIK : SORXWZCCEBTRKW-RDTXWAMCSA-N |
CanonicalSyTyLFy : dfb66df00fd59a8e |
TotalMolweight : 304.385 |
Molweight : 304.385 |
MonoisotopicMass : 304.16746 |
CLogP : 3.9339 |
CLogS : -4.444 |
H Acceptors : 4 |
TotalSurfaceArea : 235 |
Relative PSA : 0.18315 |
PolarSurfaceArea : 44.76 |
Druglikeness : -5.375 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.48913 |
Molecular Complexity : 0.74654 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - (2H-1,3-Benzodioxol-5-yl)methyl 1-methyl-3-(propan-2-yl)cyclopentane-1-carboxylate
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