Chemical : (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-[3-(chloroacetyl)-4-methylphenyl]-D-glucitol
Casrn : 1312810-99-3 |
MolName : (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-[3-(chloroacetyl)-4-methylphenyl]-D-glucitol |
MolecularFormula : C23H27O10Cl |
Smiles : CC(OC[C@H]([C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@H]1c1cc(C(CCl)=O)c(C)cc1)=O |
InChI : InChI=1S/C23H27ClO10/c1-11-6-7-16(8-17(11)18(29)9-24)20-22(32-14(4)27)23(33-15(5)28)21(31-13(3)26)19(34-20)10-30-12(2)25/h6-8,19-23H,9-10H2,1-5H3/t19-,20+,21+,22+,23-/m1/s1 |
InChIK : MGKXTTXLLOMDSR-OOYIDZMOSA-N |
CanonicalSyTyLFy : f701e4da196d2c45 |
TotalMolweight : 498.91 |
Molweight : 498.91 |
MonoisotopicMass : 498.129277 |
CLogP : 1.6287 |
CLogS : -4.098 |
H Acceptors : 10 |
TotalSurfaceArea : 365.25 |
Relative PSA : 0.3154 |
PolarSurfaceArea : 131.5 |
Druglikeness : 0.26368 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38235 |
Molecula Flexibility : 0.40982 |
Molecular Complexity : 0.94893 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 12 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 17 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
2 Click to Load Molecule - (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-[3-(chloroacetyl)-4-methylphenyl]-D-glucitol
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