Chemical : (2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)methyl 4-nitrobenzoate(non-preferred name)
Casrn : 20581-75-3 |
MolName : (2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)methyl 4-nitrobenzoate(non-preferred name) |
MolecularFormula : C19H23NO9 |
Smiles : CC1(C)OC2C(COC(c(cc3)ccc3[N+]([O-])=O)=O)OC3OC(C)(C)OC3C2O1 |
InChI : InChI=1S/C19H23NO9/c1-18(2)26-13-12(25-17-15(14(13)27-18)28-19(3,4)29-17)9-24-16(21)10-5-7-11(8-6-10)20(22)23/h5-8,12-15,17H,9H2,1-4H3 |
InChIK : IKRMVZVASOBSSJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : d834d54d0b0fdbff |
TotalMolweight : 409.39 |
Molweight : 409.39 |
MonoisotopicMass : 409.137284 |
CLogP : 0.716 |
CLogS : -3.729 |
H Acceptors : 10 |
TotalSurfaceArea : 280.3 |
Relative PSA : 0.3691 |
PolarSurfaceArea : 118.27 |
Druglikeness : -7.3246 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.51724 |
Molecula Flexibility : 0.3818 |
Molecular Complexity : 0.92681 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 5 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 19 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
2 Click to Load Molecule - (2,2,7,7-tetramethyltetrahydro-3ah-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)methyl 4-nitrobenzoate(non-preferred name)
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