Chemical : (1S,2R,3R)-1-Methylcyclopentane-1,2,3-triol
Casrn : 918403-89-1 |
MolName : (1S,2R,3R)-1-Methylcyclopentane-1,2,3-triol |
MolecularFormula : C6H12O3 |
Smiles : C[C@](CC[C@H]1O)([C@@H]1O)O |
InChI : InChI=1S/C6H12O3/c1-6(9)3-2-4(7)5(6)8/h4-5,7-9H,2-3H2,1H3/t4-,5+,6-/m0/s1 |
InChIK : WRVWZOOJULPXAG-JKUQZMGJSA-N |
CanonicalSyTyLFy : f522968dd816e28d |
TotalMolweight : 132.158 |
Molweight : 132.158 |
MonoisotopicMass : 132.078645 |
CLogP : -0.5483 |
CLogS : -0.792 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 94.24 |
Relative PSA : 0.41702 |
PolarSurfaceArea : 60.69 |
Druglikeness : 0.19685 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecular Complexity : 0.81452 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |