Chemical : (1R)-1,6,6-Trimethyl-2-oxabicyclo[3.2.1]octan-3-one
Casrn : 61612-14-4 |
MolName : (1R)-1,6,6-Trimethyl-2-oxabicyclo[3.2.1]octan-3-one |
MolecularFormula : C10H16O2 |
Smiles : CC(C)(C[C@@](C)(C1)O2)C1CC2=O |
InChI : InChI=1S/C10H16O2/c1-9(2)6-10(3)5-7(9)4-8(11)12-10/h7H,4-6H2,1-3H3/t7?,10-/m1/s1 |
InChIK : JWSMJGHFZCZXHL-OMNKOJBGSA-N |
CanonicalSyTyLFy : b40b7741cc03bfcd |
TotalMolweight : 168.235 |
Molweight : 168.235 |
MonoisotopicMass : 168.11503 |
CLogP : 1.5214 |
CLogS : -2.313 |
H Acceptors : 2 |
TotalSurfaceArea : 125.63 |
Relative PSA : 0.1834 |
PolarSurfaceArea : 26.3 |
Druglikeness : -4.6144 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.11492 |
Molecular Complexity : 0.76245 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |