Chemical : (1R,2S,3R,4R)-4-(1,2-Dihydroxyethyl)cyclopentane-1,2,3-triol
Casrn : 921770-76-5 |
MolName : (1R,2S,3R,4R)-4-(1,2-Dihydroxyethyl)cyclopentane-1,2,3-triol |
MolecularFormula : C7H14O5 |
Smiles : OC[C@H]([C@@H](C[C@H]([C@@H]1O)O)[C@H]1O)O |
InChI : InChI=1S/C7H14O5/c8-2-5(10)3-1-4(9)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7-/m0/s1 |
InChIK : VUTAIQVDIPGRFK-CJZRUXIPSA-N |
CanonicalSyTyLFy : eae3dd392e217570 |
TotalMolweight : 178.183 |
Molweight : 178.183 |
MonoisotopicMass : 178.084125 |
CLogP : -2.0711 |
CLogS : -0.207 |
H Acceptors : 5 |
H Donors : 5 |
TotalSurfaceArea : 121.77 |
Relative PSA : 0.5379 |
PolarSurfaceArea : 101.15 |
Druglikeness : -0.35981 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.44849 |
Molecular Complexity : 0.72397 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |