tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate

C170H194F8O26S4+4 — CID 158816663

IUPACtetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C24H30F2O6.4C24H25O2S.C23H28F2O6.C14H20F2O3.C13H16F2O3/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;4*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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-19H,3-9H2,1-2H3;4*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;7-9H,2-6H2,1H3/q;4*+1;;;
InChIKeyIVIXXVIJMXJBSK-UHFFFAOYSA-N
MW2933.65 g/mol
LogP35.97
Rot. Bonds38

About tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate

tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate (PubChem CID 158816663) has the molecular formula C170H194F8O26S4+4 and a molecular weight of 2933.65 g/mol. Its IUPAC name is tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Nametetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate
PubChem CID158816663
Molecular FormulaC170H194F8O26S4+4
Molecular Weight2933.65 g/mol
Exact Mass2931.26
IUPAC Nametetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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
InChIInChI=1S/C24H30F2O6.4C24H25O2S.C23H28F2O6.C14H20F2O3.C13H16F2O3/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;4*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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-19H,3-9H2,1-2H3;4*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;7-9H,2-6H2,1H3/q;4*+1;;;
InChIKeyIVIXXVIJMXJBSK-UHFFFAOYSA-N
XLogP35.97
TPSA352.90 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002933.65
LogP ≤ 535.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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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Frequently Asked Questions

What is the IUPAC name of tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate?
The IUPAC name of tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate (CID 158816663) is tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate.
What is the SMILES notation for tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate?
The canonical SMILES for tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.
What is the InChIKey of tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate?
The InChIKey is IVIXXVIJMXJBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O6.4C24H25O2S.C23H28F2O6.C14H20F2O3.C13H16F2O3/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;4*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;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h10-19H,3-9H2,1-2H3;4*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;7-9H,2-6H2,1H3/q;4*+1;;;.
What are the key properties of tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate?
tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate has a molecular weight of 2933.65 g/mol, XLogP of 35.97, 38 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([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;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate is sourced from PubChem (CID 158816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).