Chemical : (1R,5S)-2,4,4-Trimethylbicyclo[3.1.1]hept-2-en-6-one
Casrn : 16750-85-9 |
MolName : (1R,5S)-2,4,4-Trimethylbicyclo[3.1.1]hept-2-en-6-one |
MolecularFormula : C10H14O |
Smiles : CC(C)([C@@H]1C2)C=C(C)[C@@H]2C1=O |
InChI : InChI=1S/C10H14O/c1-6-5-10(2,3)8-4-7(6)9(8)11/h5,7-8H,4H2,1-3H3/t7-,8+/m1/s1 |
InChIK : FZSKMKOCZZKCJL-SFYZADRCSA-N |
CanonicalSyTyLFy : bd22fb5ac965b409 |
TotalMolweight : 150.22 |
Molweight : 150.22 |
MonoisotopicMass : 150.104465 |
CLogP : 2.0126 |
CLogS : -2.171 |
H Acceptors : 1 |
TotalSurfaceArea : 114.91 |
Relative PSA : 0.11348 |
PolarSurfaceArea : 17.07 |
Druglikeness : -0.50671 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45455 |
Molecula Flexibility : 0.15636 |
Molecular Complexity : 0.77245 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |