Chemical : (1S,2R)-5-Oxo-3-(prop-1-en-1-yl)cyclopent-3-ene-1,2-diyl diacetate
Casrn : 57800-53-0 |
MolName : (1S,2R)-5-Oxo-3-(prop-1-en-1-yl)cyclopent-3-ene-1,2-diyl diacetate |
MolecularFormula : C12H14O5 |
Smiles : CC=CC([C@H]([C@@H]1OC(C)=O)OC(C)=O)=CC1=O |
InChI : InChI=1S/C12H14O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h4-6,11-12H,1-3H3/t11-,12+/m0/s1 |
InChIK : SJZZHELEKZVTPC-NWDGAFQWSA-N |
CanonicalSyTyLFy : 3c0aeac38b714da9 |
TotalMolweight : 238.238 |
Molweight : 238.238 |
MonoisotopicMass : 238.084125 |
CLogP : 1.088 |
CLogS : -1.762 |
H Acceptors : 5 |
TotalSurfaceArea : 186.24 |
Relative PSA : 0.31744 |
PolarSurfaceArea : 69.67 |
Druglikeness : -1.0086 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.18568 |
Molecular Complexity : 0.77625 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
2 Click to Load Molecule - (1S,2R)-5-Oxo-3-(prop-1-en-1-yl)cyclopent-3-ene-1,2-diyl diacetate
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