spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate

C33H41N2O6S+ — CID 177226254

About spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate (PubChem CID 177226254) has the molecular formula C33H41N2O6S+ and a molecular weight of 593.77 g/mol. Its IUPAC name is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate
• PubChem CID: 177226254
• Molecular Formula: C33H41N2O6S+
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.27
• IUPAC Name: spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate
• SMILES: CNC(=O)CC[C@@H](CSC)OC(=O)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H40N2O6S/c1-34-29(36)16-15-25(22-42-2)39-31(38)41-33(23-11-5-3-6-12-23,24-13-7-4-8-14-24)30(37)40-28-21-27-32(28)18-17-26(32)35(27)19-9-10-20-35/h3-8,11-14,25-28H,9-10,15-22H2,1-2H3/p+1/t25-,26?,27?,28?,32?/m0/s1
• InChIKey: HBVZOQODDHDKLC-ODZKLFOSSA-O
• XLogP: 4.80
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate?

The IUPAC name of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate (CID 177226254) is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate.

What is the SMILES notation for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate?

The canonical SMILES for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate is CNC(=O)CC[C@@H](CSC)OC(=O)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate?

The InChIKey is HBVZOQODDHDKLC-ODZKLFOSSA-O. The full InChI is InChI=1S/C33H40N2O6S/c1-34-29(36)16-15-25(22-42-2)39-31(38)41-33(23-11-5-3-6-12-23,24-13-7-4-8-14-24)30(37)40-28-21-27-32(28)18-17-26(32)35(27)19-9-10-20-35/h3-8,11-14,25-28H,9-10,15-22H2,1-2H3/p+1/t25-,26?,27?,28?,32?/m0/s1.

What are the key properties of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate?

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate has a molecular weight of 593.77 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate is sourced from PubChem (CID 177226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).