Chemical : (2R,3R,4R,5S,6S)-3,5-Bis(benzoyloxy)-2-[(benzoyloxy)methyl]-6-cyanooxan-4-yl benzoate (non-preferred name)
Casrn : 286369-05-9 |
MolName : (2R,3R,4R,5S,6S)-3,5-Bis(benzoyloxy)-2-[(benzoyloxy)methyl]-6-cyanooxan-4-yl benzoate (non-preferred name) |
MolecularFormula : C35H27NO9 |
Smiles : N#C[C@@H]([C@@H]([C@H]1OC(c2ccccc2)=O)OC(c2ccccc2)=O)O[C@H](COC(c2ccccc2)=O)[C@H]1OC(c1ccccc1)=O |
InChI : InChI=1S/C35H27NO9/c36-21-27-29(43-33(38)24-15-7-2-8-16-24)31(45-35(40)26-19-11-4-12-20-26)30(44-34(39)25-17-9-3-10-18-25)28(42-27)22-41-32(37)23-13-5-1-6-14-23/h1-20,27-31H,22H2/t27-,28-,29-,30-,31+/m0/s1 |
InChIK : JKHRAWZFZMGIKG-STVCLKQXSA-N |
CanonicalSyTyLFy : 2db8503d88f77c34 |
TotalMolweight : 605.597 |
Molweight : 605.597 |
MonoisotopicMass : 605.168584 |
CLogP : 5.0136 |
CLogS : -6.781 |
H Acceptors : 10 |
TotalSurfaceArea : 458.01 |
Relative PSA : 0.25266 |
PolarSurfaceArea : 138.22 |
Druglikeness : -6.0919 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.37778 |
Molecula Flexibility : 0.29604 |
Molecular Complexity : 0.91991 |
Fragments : 1 |
Non HAtoms : 45 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 5 |
Rotatable Bond : 13 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
2 Click to Load Molecule - (2R,3R,4R,5S,6S)-3,5-Bis(benzoyloxy)-2-[(benzoyloxy)methyl]-6-cyanooxan-4-yl benzoate (non-preferred name)
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