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 |
|---|---|---|---|---|---|---|
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
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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