Chemical : (2R,3R)-5-Ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylic acid
Casrn : 28822-16-4 |
MolName : (2R,3R)-5-Ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylic acid |
MolecularFormula : C10H14O4 |
Smiles : C[C@H](CC1=CC)[C@](C)(C(O)=O)OC1=O |
InChI : InChI=1S/C10H14O4/c1-4-7-5-6(2)10(3,9(12)13)14-8(7)11/h4,6H,5H2,1-3H3,(H,12,13)/t6-,10+/m0/s1 |
InChIK : QABWODWVYBVOHR-QUBYGPBYSA-N |
CanonicalSyTyLFy : 56f862bfea92d39e |
TotalMolweight : 198.217 |
Molweight : 198.217 |
MonoisotopicMass : 198.08921 |
CLogP : 0.5683 |
CLogS : -1.531 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 150.01 |
Relative PSA : 0.32784 |
PolarSurfaceArea : 63.6 |
Druglikeness : -2.1832 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.36405 |
Molecular Complexity : 0.73864 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |