3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)

C187H206F3IN2O20S6 — CID 158734154

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) (PubChem CID 158734154) has the molecular formula C187H206F3IN2O20S6 and a molecular weight of 3178.00 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
• PubChem CID: 158734154
• Molecular Formula: C187H206F3IN2O20S6
• Molecular Weight: 3178.00 g/mol
• Exact Mass: 3175.25
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(O)(C(=O)[O-])C(F)(F)F.CC1=CC([O-])=NS(=O)(=O)O1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1[O-].O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H36O2.5C18H15S.C17H26O4.C16H36N.C13H9IO2.C11H14O2.C7H6O3.C4H5F3O3.C4H5NO4S/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-3-2-4(6)5-10(7,8)9-3/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-9H;4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H,1H3,(H,5,6)/q;5*+1;;+1;;;;;/p-6
• InChIKey: ILLPSDDXUQNQCR-UHFFFAOYSA-H
• XLogP: 34.98
• TPSA: 386.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3178.00
LogP ≤ 5	34.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) (CID 158734154) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium).

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(O)(C(=O)[O-])C(F)(F)F.CC1=CC([O-])=NS(=O)(=O)O1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1[O-].O=C([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

The InChIKey is ILLPSDDXUQNQCR-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H36O2.5C18H15S.C17H26O4.C16H36N.C13H9IO2.C11H14O2.C7H6O3.C4H5F3O3.C4H5NO4S/c26-25(27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14(6-15(18)19)21-16(20)17-7-11-3-12(8-17)5-13(4-11)9-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-3-2-4(6)5-10(7,8)9-3/h16-20H,1-15H2,(H,26,27);5*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);5-16H2,1-4H3;1-9H;4-7H,1-3H3,(H,12,13);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H,1H3,(H,5,6)/q;5*+1;;+1;;;;;/p-6.

What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)?

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) has a molecular weight of 3178.00 g/mol, XLogP of 34.98, 42 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;6-methyl-2,2-dioxooxathiazin-4-olate;2-phenyliodoniobenzoate;tetrabutylazanium;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158734154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).