(R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate

C31H38N2O2S — CID 25005201

About (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate

(R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate (PubChem CID 25005201) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate.

Molecular Properties

• Compound Name: (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
• PubChem CID: 25005201
• Molecular Formula: C31H38N2O2S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.27
• IUPAC Name: (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate
• SMILES: [O-][C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](SCc2ccccc2)C3)o1)C1CCCCC1
• InChI: InChI=1S/C31H38N2O2S/c34-31(26-12-6-2-7-13-26,27-14-8-3-9-15-27)30-32-20-28(35-30)21-33-18-16-25(17-19-33)29(22-33)36-23-24-10-4-1-5-11-24/h1-2,4-7,10-13,20,25,27,29H,3,8-9,14-19,21-23H2/t25?,29-,31-,33?/m0/s1
• InChIKey: CXNWJAPUWXIVSH-SGINLMEASA-N
• XLogP: 5.90
• TPSA: 49.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The IUPAC name of (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate (CID 25005201) is (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate.

What is the SMILES notation for (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The canonical SMILES for (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate is [O-][C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](SCc2ccccc2)C3)o1)C1CCCCC1.

What is the InChIKey of (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

The InChIKey is CXNWJAPUWXIVSH-SGINLMEASA-N. The full InChI is InChI=1S/C31H38N2O2S/c34-31(26-12-6-2-7-13-26,27-14-8-3-9-15-27)30-32-20-28(35-30)21-33-18-16-25(17-19-33)29(22-33)36-23-24-10-4-1-5-11-24/h1-2,4-7,10-13,20,25,27,29H,3,8-9,14-19,21-23H2/t25?,29-,31-,33?/m0/s1.

What are the key properties of (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate?

(R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate has a molecular weight of 502.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanolate is sourced from PubChem (CID 25005201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).