Chemical : (2H-1,3-Benzodioxol-5-yl)[5-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone
Casrn : 157207-93-7 |
MolName : (2H-1,3-Benzodioxol-5-yl)[5-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
MolecularFormula : C20H18O7 |
Smiles : OC[C@@H]1[C@@H](c(cc2)cc3c2OCO3)OC[C@H]1C(c(cc1)cc2c1OCO2)=O |
InChI : InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20-/m0/s1 |
InChIK : RZIWMSJDPYUACC-MNVSYLFESA-N |
CanonicalSyTyLFy : f4e97872182045ca |
TotalMolweight : 370.356 |
Molweight : 370.356 |
MonoisotopicMass : 370.105255 |
CLogP : 2.4505 |
CLogS : -4.636 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 259.16 |
Relative PSA : 0.2938 |
PolarSurfaceArea : 83.45 |
Druglikeness : -0.37355 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51852 |
Molecula Flexibility : 0.34049 |
Molecular Complexity : 0.86559 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
2 Click to Load Molecule - (2H-1,3-Benzodioxol-5-yl)[5-(2H-1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone
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