Chemical : (1R,3aS,7aS)-2,2,4,7a-Tetramethyloctahydro-1,3a-ethanoindene
Casrn : 1263471-97-1 |
MolName : (1R,3aS,7aS)-2,2,4,7a-Tetramethyloctahydro-1,3a-ethanoindene |
MolecularFormula : C15H26 |
Smiles : CC(CCC1)[C@@]2(CC3)[C@]1(C)[C@H]3C(C)(C)C2 |
InChI : InChI=1S/C15H26/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h11-12H,5-10H2,1-4H3/t11?,12-,14+,15+/m1/s1 |
InChIK : GYEBEVQVAWECSL-FHCTVPRHSA-N |
CanonicalSyTyLFy : 5fcad35ebff39c04 |
TotalMolweight : 206.371 |
Molweight : 206.371 |
MonoisotopicMass : 206.20345 |
CLogP : 4.1486 |
CLogS : -3.923 |
TotalSurfaceArea : 160.83 |
Druglikeness : -5.0617 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.15767 |
Molecular Complexity : 0.74499 |
Fragments : 1 |
Non HAtoms : 15 |
StereoCenters : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |