[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium

C26H39N2O6S+ — CID 163575482

IUPAC[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]Cc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C26H38N2O6S/c1-19-13-15-22(16-14-19)35(30,31)32-18-23-27-25(34-28-23)21(17-24(29)33-26(2,3)4)12-8-11-20-9-6-5-7-10-20/h13-16,20-21H,5-12,17-18H2,1-4H3/p+1/t21-/m1/s1
InChIKeyGDCDMIWAQRJMFA-OAQYLSRUSA-O
MW507.67 g/mol
LogP5.36
Rot. Bonds11

About [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium

[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium (PubChem CID 163575482) has the molecular formula C26H39N2O6S+ and a molecular weight of 507.67 g/mol. Its IUPAC name is [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
PubChem CID163575482
Molecular FormulaC26H39N2O6S+
Molecular Weight507.67 g/mol
Exact Mass507.25
IUPAC Name[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]Cc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C26H38N2O6S/c1-19-13-15-22(16-14-19)35(30,31)32-18-23-27-25(34-28-23)21(17-24(29)33-26(2,3)4)12-8-11-20-9-6-5-7-10-20/h13-16,20-21H,5-12,17-18H2,1-4H3/p+1/t21-/m1/s1
InChIKeyGDCDMIWAQRJMFA-OAQYLSRUSA-O
XLogP5.36
TPSA112.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium (CID 163575482) is [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]Cc2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is GDCDMIWAQRJMFA-OAQYLSRUSA-O. The full InChI is InChI=1S/C26H38N2O6S/c1-19-13-15-22(16-14-19)35(30,31)32-18-23-27-25(34-28-23)21(17-24(29)33-26(2,3)4)12-8-11-20-9-6-5-7-10-20/h13-16,20-21H,5-12,17-18H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium?
[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 507.67 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 163575482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).