C114H132F6O22S2+2 — CID 157405159
bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157405159) has the molecular formula C114H132F6O22S2+2 and a molecular weight of 2032.41 g/mol. Its IUPAC name is bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
| Compound Name | bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
|---|---|
| PubChem CID | 157405159 |
| Molecular Formula | C114H132F6O22S2+2 |
| Molecular Weight | 2032.41 g/mol |
| Exact Mass | 2030.85 |
| IUPAC Name | bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclohexyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate |
| SMILES | CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3 |
| InChI | InChI=1S/C24H30F2O6.2C24H25O2S.C23H28F2O6.C19H24F2O6/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-18(6-4-3-5-7-18)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)19(2,20)21/h10-19H,3-9H2,1-2H3;2*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-14H,3-8H2,1-2H3/q;2*+1;; |
| InChIKey | BNQCZNVMWZWQLX-UHFFFAOYSA-N |
| XLogP | 21.50 |
| TPSA | 289.30 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 144 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.41 |
| LogP ≤ 5 | 21.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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