Chemical : (2,2-Dimethyl-5-phenyltetrahydro-2H,3bH,5H-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-7-yl)methyl 4-methylbenzene-1-sulfonate (non-preferred name)
Casrn : 7595-86-0 |
MolName : (2,2-Dimethyl-5-phenyltetrahydro-2H,3bH,5H-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-7-yl)methyl 4-methylbenzene-1-sulfonate (non-preferred name) |
MolecularFormula : C23H26O8S |
Smiles : CC1(C)OC2OC3C(COS(c4ccc(C)cc4)(=O)=O)OC(c4ccccc4)OC3C2O1 |
InChI : InChI=1S/C23H26O8S/c1-14-9-11-16(12-10-14)32(24,25)26-13-17-18-19(20-22(28-18)31-23(2,3)30-20)29-21(27-17)15-7-5-4-6-8-15/h4-12,17-22H,13H2,1-3H3 |
InChIK : BCJBAXJHMAKUCG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 879039b264c91e05 |
TotalMolweight : 462.517 |
Molweight : 462.517 |
MonoisotopicMass : 462.13484 |
CLogP : 1.8216 |
CLogS : -3.276 |
H Acceptors : 8 |
TotalSurfaceArea : 317.05 |
Relative PSA : 0.27939 |
PolarSurfaceArea : 97.9 |
Druglikeness : -20.292 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.46875 |
Molecula Flexibility : 0.41879 |
Molecular Complexity : 0.93423 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 18 |
Symmetricatoms : 6 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
2 Click to Load Molecule - (2,2-Dimethyl-5-phenyltetrahydro-2H,3bH,5H-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-7-yl)methyl 4-methylbenzene-1-sulfonate (non-preferred name)
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