Chemical : (2-Oxo-3a,4,7,7a-tetrahydro-2H-4,7-epoxy-1,3-benzodioxole-5,6-diyl)bis(methylene) diacetate
Casrn : 71388-60-8 |
MolName : (2-Oxo-3a,4,7,7a-tetrahydro-2H-4,7-epoxy-1,3-benzodioxole-5,6-diyl)bis(methylene) diacetate |
MolecularFormula : C13H14O8 |
Smiles : CC(OCC1=C(COC(C)=O)C(C2O3)OC1C2OC3=O)=O |
InChI : InChI=1S/C13H14O8/c1-5(14)17-3-7-8(4-18-6(2)15)10-12-11(9(7)19-10)20-13(16)21-12/h9-12H,3-4H2,1-2H3 |
InChIK : XFKUNVIPZIPLFU-UHFFFAOYSA-N |
CanonicalSyTyLFy : a06998c693b89c88 |
TotalMolweight : 298.246 |
Molweight : 298.246 |
MonoisotopicMass : 298.06887 |
CLogP : -0.6513 |
CLogS : -1.939 |
H Acceptors : 8 |
TotalSurfaceArea : 201.21 |
Relative PSA : 0.44292 |
PolarSurfaceArea : 97.36 |
Druglikeness : 0.25881 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47619 |
Molecula Flexibility : 0.37796 |
Molecular Complexity : 0.89285 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 4 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 13 |
Symmetricatoms : 9 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
2 Click to Load Molecule - (2-Oxo-3a,4,7,7a-tetrahydro-2H-4,7-epoxy-1,3-benzodioxole-5,6-diyl)bis(methylene) diacetate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|