Chemical : (2R,8R)-2-Ethyl-8-(hydroxymethyl)-7,8-dihydro-2H-oxocin-3(4H)-one
Casrn : 185246-84-8 |
MolName : (2R,8R)-2-Ethyl-8-(hydroxymethyl)-7,8-dihydro-2H-oxocin-3(4H)-one |
MolecularFormula : C10H16O3 |
Smiles : CC[C@H]1O[C@@H](CO)CC=CCC1=O |
InChI : InChI=1S/C10H16O3/c1-2-10-9(12)6-4-3-5-8(7-11)13-10/h3-4,8,10-11H,2,5-7H2,1H3/t8-,10-/m1/s1 |
InChIK : MAPNNKKHMDMRJL-PSASIEDQSA-N |
CanonicalSyTyLFy : 96c1a7620e99361e |
TotalMolweight : 184.234 |
Molweight : 184.234 |
MonoisotopicMass : 184.109945 |
CLogP : 1.1206 |
CLogS : -1.744 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 152.9 |
Relative PSA : 0.23636 |
PolarSurfaceArea : 46.53 |
Druglikeness : -2.9352 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.46158 |
Molecular Complexity : 0.652 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Sp3Atoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2R,8R)-2-Ethyl-8-(hydroxymethyl)-7,8-dihydro-2H-oxocin-3(4H)-one
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