Chemical : (1R,2R,4S)-1,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-ol
Casrn : 28462-85-3 |
MolName : (1R,2R,4S)-1,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-ol |
MolecularFormula : C11H20O |
Smiles : CC(C)([C@@H]1C[C@@]2(C)CC1)[C@]2(C)O |
InChI : InChI=1S/C11H20O/c1-9(2)8-5-6-10(3,7-8)11(9,4)12/h8,12H,5-7H2,1-4H3/t8-,10+,11-/m0/s1 |
InChIK : AJVKAPQCJKEUSG-GDPRMGEGSA-N |
CanonicalSyTyLFy : 85e8dc8de77125d2 |
TotalMolweight : 168.279 |
Molweight : 168.279 |
MonoisotopicMass : 168.151415 |
CLogP : 2.3336 |
CLogS : -2.51 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 126.9 |
Relative PSA : 0.10323 |
PolarSurfaceArea : 20.23 |
Druglikeness : -0.23776 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.41667 |
Molecular Complexity : 0.8138 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 3 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |