Chemical : (1S,2S,4R,5R)-5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
Casrn : 59014-05-0 |
MolName : (1S,2S,4R,5R)-5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane |
MolecularFormula : C10H18O2 |
Smiles : CC[C@@]1(OC2)O[C@H]2[C@@H](C)C[C@H]1C |
InChI : InChI=1S/C10H18O2/c1-4-10-8(3)5-7(2)9(12-10)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
InChIK : YMBRJMLOGNZRFY-ZYUZMQFOSA-N |
CanonicalSyTyLFy : 822a5fb7c1c0218d |
TotalMolweight : 170.251 |
Molweight : 170.251 |
MonoisotopicMass : 170.13068 |
CLogP : 1.8391 |
CLogS : -2.264 |
H Acceptors : 2 |
TotalSurfaceArea : 132.47 |
Relative PSA : 0.15098 |
PolarSurfaceArea : 18.46 |
Druglikeness : -0.67938 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.2873 |
Molecular Complexity : 0.77724 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 12 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
2 Click to Load Molecule - (1S,2S,4R,5R)-5-Ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
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