bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium

C137H207F5O33S2 — CID 158583971

IUPACbis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H46O6.C18H15S.2C16H26O3.2C13H18O5.C9H13F5O5S/c2*1-10-23(6,7)22(27)32-26-13-19-11-24(15-26,30-20(28-8)17(2)3)14-25(12-19,16-26)31-21(29-9)18(4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*17-21H,10-16H2,1-9H3;1-15H;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;;;;/p-1
InChIKeyHTPDCAAWUPSGEK-UHFFFAOYSA-M
MW2541.25 g/mol
LogP25.95
Rot. Bonds42

About bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium

bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium (PubChem CID 158583971) has the molecular formula C137H207F5O33S2 and a molecular weight of 2541.25 g/mol. Its IUPAC name is bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium.

Molecular Properties

Compound Namebis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium
PubChem CID158583971
Molecular FormulaC137H207F5O33S2
Molecular Weight2541.25 g/mol
Exact Mass2539.39
IUPAC Namebis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H46O6.C18H15S.2C16H26O3.2C13H18O5.C9H13F5O5S/c2*1-10-23(6,7)22(27)32-26-13-19-11-24(15-26,30-20(28-8)17(2)3)14-25(12-19,16-26)31-21(29-9)18(4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*17-21H,10-16H2,1-9H3;1-15H;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;;;;/p-1
InChIKeyHTPDCAAWUPSGEK-UHFFFAOYSA-M
XLogP25.95
TPSA426.66 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.25
LogP ≤ 525.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium?
The IUPAC name of bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium (CID 158583971) is bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium.
What is the SMILES notation for bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium?
The canonical SMILES for bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium?
The InChIKey is HTPDCAAWUPSGEK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H46O6.C18H15S.2C16H26O3.2C13H18O5.C9H13F5O5S/c2*1-10-23(6,7)22(27)32-26-13-19-11-24(15-26,30-20(28-8)17(2)3)14-25(12-19,16-26)31-21(29-9)18(4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h2*17-21H,10-16H2,1-9H3;1-15H;2*11-12,18H,4-10H2,1-3H3;2*6-10H,4-5H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;;+1;;;;;/p-1.
What are the key properties of bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium?
bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium has a molecular weight of 2541.25 g/mol, XLogP of 25.95, 42 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis([3,5-bis(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate);2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);triphenylsulfanium is sourced from PubChem (CID 158583971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).