[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

C97H140F8O26S2 — CID 157485646

IUPAC[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H38O4.C21H30F6O7.C18H14OS.C16H26O3.C10H16F2O7S.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-9(3,4)7(13)19-8(14)18-6(2)10(11,12)20(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-13,31H,6-11H2,1-5H3;1-14H;11-12,18H,4-10H2,1-3H3;6H,5H2,1-4H3,(H,15,16,17);7H,4-6H2,1-3H3
InChIKeyBWRKABDXDCQNSF-UHFFFAOYSA-N
MW1938.28 g/mol
LogP18.91
Rot. Bonds27

About [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 157485646) has the molecular formula C97H140F8O26S2 and a molecular weight of 1938.28 g/mol. Its IUPAC name is [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID157485646
Molecular FormulaC97H140F8O26S2
Molecular Weight1938.28 g/mol
Exact Mass1936.89
IUPAC Name[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H38O4.C21H30F6O7.C18H14OS.C16H26O3.C10H16F2O7S.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-9(3,4)7(13)19-8(14)18-6(2)10(11,12)20(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-13,31H,6-11H2,1-5H3;1-14H;11-12,18H,4-10H2,1-3H3;6H,5H2,1-4H3,(H,15,16,17);7H,4-6H2,1-3H3
InChIKeyBWRKABDXDCQNSF-UHFFFAOYSA-N
XLogP18.91
TPSA395.05 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.28
LogP ≤ 518.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (CID 157485646) is [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is BWRKABDXDCQNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4.C21H30F6O7.C18H14OS.C16H26O3.C10H16F2O7S.C10H16O4/c1-8-17(2,3)16(23)26-22-11-15-9-20(13-22,18(4,5)24)12-21(10-15,14-22)19(6,7)25;1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-9(3,4)7(13)19-8(14)18-6(2)10(11,12)20(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h15,24-25H,8-14H2,1-7H3;12-13,31H,6-11H2,1-5H3;1-14H;11-12,18H,4-10H2,1-3H3;6H,5H2,1-4H3,(H,15,16,17);7H,4-6H2,1-3H3.
What are the key properties of [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 1938.28 g/mol, XLogP of 18.91, 27 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxycarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157485646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).