3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

C206H207F5O21S7 — CID 159970413

IUPAC3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)O)c([O-])c1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1c(C2[CH-]CCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H35O2.7C18H15S.C17H26O4.C12H16O4.C11H14O3.C7H6O3.C4H5F3O3.C4H6F2O2/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;7*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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h12,16-20H,1-11,13-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-6,12H,1-3H3,(H,13,14);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q-1;7*+1;;;;;;/p-6
InChIKeyOELXADJYMJTSKE-UHFFFAOYSA-H
MW3338.36 g/mol
LogP44.02
Rot. Bonds36

About 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (PubChem CID 159970413) has the molecular formula C206H207F5O21S7 and a molecular weight of 3338.36 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
PubChem CID159970413
Molecular FormulaC206H207F5O21S7
Molecular Weight3338.36 g/mol
Exact Mass3335.31
IUPAC Name3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc(C(=O)O)c([O-])c1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1c(C2[CH-]CCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H35O2.7C18H15S.C17H26O4.C12H16O4.C11H14O3.C7H6O3.C4H5F3O3.C4H6F2O2/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;7*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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h12,16-20H,1-11,13-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-6,12H,1-3H3,(H,13,14);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q-1;7*+1;;;;;;/p-6
InChIKeyOELXADJYMJTSKE-UHFFFAOYSA-H
XLogP44.02
TPSA391.37 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003338.36
LogP ≤ 544.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) with MolForge

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Related Compounds

Adamantane-1-carboxylate;2-carboxy-5-(trifluoromethyl)phenolate;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;2-methyl-4,6-bis(trifluoromethyl)benzoate;3-methyl-5-(trifluoromethyl)benzoate;hexakis(triphenylsulfanium);benzoate
CID 157137482
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157388715
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
CID 157482569
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tetrakis(triphenylsulfanium)
CID 157610400
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157640319
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;(4-tert-butylphenyl)-diphenylsulfanium;3-carboxynaphthalen-2-olate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;octanoate;2-phenylacetate;tetrakis(triphenylsulfanium)
CID 157728601
Adamantane-1-carboxylate;2-carboxyphenolate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 157973000
2-(1-Adamantyloxy)-2,2-difluoroacetate;2-carboxy-4,6-diiodophenolate;4-(1,1-difluoroethoxy)-2,2,3,3,4,4-hexafluorobutanoate;2,2-difluoro-2-(3-oxocyclopentyl)acetate;2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoate;pentakis(triphenylsulfanium)
CID 158193373
2-Hydroxybenzoic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;tris(triphenylsulfanium)
CID 158221281
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;hexakis(triphenylsulfanium)
CID 158543897
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
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-carboxyphenolate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2-diphenylsulfoniobenzoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;tris(triphenylsulfanium)
CID 158929413

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) (CID 159970413) is 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium).
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) is CC(C)(C)c1ccc(C(=O)O)c([O-])c1.CC(C)C(CC(=O)[O-])OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)CC(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.O=C(O)c1c(C2[CH-]CCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(O)c1ccccc1[O-].O=C([O-])C(=O)OC12CC3CC(CC(C3)C1)C2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
The InChIKey is OELXADJYMJTSKE-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H35O2.7C18H15S.C17H26O4.C12H16O4.C11H14O3.C7H6O3.C4H5F3O3.C4H6F2O2/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;7*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;13-10(14)11(15)16-12-4-7-1-8(5-12)3-9(2-7)6-12;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7;8-6-4-2-1-3-5(6)7(9)10;1-3(10,2(8)9)4(5,6)7;1-4(5,6)2-3(7)8/h12,16-20H,1-11,13-15H2,(H,26,27);7*1-15H;10-14H,3-9H2,1-2H3,(H,18,19);7-9H,1-6H2,(H,13,14);4-6,12H,1-3H3,(H,13,14);1-4,8H,(H,9,10);10H,1H3,(H,8,9);2H2,1H3,(H,7,8)/q-1;7*+1;;;;;;/p-6.
What are the key properties of 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)?
3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) has a molecular weight of 3338.36 g/mol, XLogP of 44.02, 36 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;5-tert-butyl-2-carboxyphenolate;2-carboxyphenolate;2,4-dicyclohexyl-6-cyclohexylbenzoic acid;3,3-difluorobutanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium) is sourced from PubChem (CID 159970413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).