[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C132H190F8N2O25S6 — CID 157167573

IUPAC[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H38O3.C21H21O2S.C18H32O3.C18H14OS.C13H21F6NO5S2.C11H21F2NO5S2.C10H16O4.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;12-16H,6-11H2,1-5H3;1-14H;9H,4-8H2,1-3H3,(H,23,24,25);9H,4-8H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;;/p-1
InChIKeyANBZPXIHSWGGED-UHFFFAOYSA-M
MW2549.35 g/mol
LogP31.48
Rot. Bonds42

About [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 157167573) has the molecular formula C132H190F8N2O25S6 and a molecular weight of 2549.35 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID157167573
Molecular FormulaC132H190F8N2O25S6
Molecular Weight2549.35 g/mol
Exact Mass2547.19
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H38O3.C21H21O2S.C18H32O3.C18H14OS.C13H21F6NO5S2.C11H21F2NO5S2.C10H16O4.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;12-16H,6-11H2,1-5H3;1-14H;9H,4-8H2,1-3H3,(H,23,24,25);9H,4-8H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;;/p-1
InChIKeyANBZPXIHSWGGED-UHFFFAOYSA-M
XLogP31.48
TPSA391.97 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.35
LogP ≤ 531.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 157167573) is [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2.CCC(C)(C)C(=O)OC(OCCC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])CC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is ANBZPXIHSWGGED-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38O3.C21H21O2S.C18H32O3.C18H14OS.C13H21F6NO5S2.C11H21F2NO5S2.C10H16O4.2C10H14O/c1-4-21(2,3)20(22)24-19(18-13-9-6-10-14-18)23-16-15-17-11-7-5-8-12-17;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13;19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25;1-4-10(2,3)9-5-7-14(8-6-9)20(15,16)11(12,13)21(17,18)19;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-3-8(2)9-4-6-10(11)7-5-9/h17-19H,4-16H2,1-3H3;4-15H,1-3H3;12-16H,6-11H2,1-5H3;1-14H;9H,4-8H2,1-3H3,(H,23,24,25);9H,4-8H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;+1;;;;;;;/p-1.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2549.35 g/mol, XLogP of 31.48, 42 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-butan-2-ylphenol);[cyclohexyl(2-cyclohexylethoxy)methyl] 2,2-dimethylbutanoate;difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate;1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonate;(3-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157167573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).