Chemical : (2R,3S,4S,5S)-2,3,4-Tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexan-1-one
Casrn : 115250-38-9 |
MolName : (2R,3S,4S,5S)-2,3,4-Tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexan-1-one |
MolecularFormula : C35H36O6 |
Smiles : O[C@](COCc1ccccc1)(CC([C@@H]([C@H]1OCc2ccccc2)OCc2ccccc2)=O)[C@H]1OCc1ccccc1 |
InChI : InChI=1S/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33+,34+,35-/m0/s1 |
InChIK : JWXHKWBUBUUEFP-FLLNZLDLSA-N |
CanonicalSyTyLFy : 7770382b0cced69 |
TotalMolweight : 552.665 |
Molweight : 552.665 |
MonoisotopicMass : 552.25119 |
CLogP : 4.6905 |
CLogS : -5.612 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 433.61 |
Relative PSA : 0.15253 |
PolarSurfaceArea : 74.22 |
Druglikeness : 0.18069 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41463 |
Molecula Flexibility : 0.398 |
Molecular Complexity : 0.89959 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 13 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 15 |
Symmetricatoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
2 Click to Load Molecule - (2R,3S,4S,5S)-2,3,4-Tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexan-1-one
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