[oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate

C37H49NO8 — CID 172567024

About [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate

[oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate (PubChem CID 172567024) has the molecular formula C37H49NO8 and a molecular weight of 635.80 g/mol. Its IUPAC name is [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate.

Molecular Properties

• Compound Name: [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate
• PubChem CID: 172567024
• Molecular Formula: C37H49NO8
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.35
• IUPAC Name: [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate
• SMILES: CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCOCC1.O=C[O-]
• InChI: InChI=1S/C36H48NO6.CH2O2/c1-26(2)23-33(38)42-34(27-17-21-40-22-18-27)43-36(28-11-5-3-6-12-28,29-13-7-4-8-14-29)35(39)41-32-24-30-15-16-31(25-32)37(30)19-9-10-20-37;2-1-3/h3-8,11-14,26-27,30-32,34H,9-10,15-25H2,1-2H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: NJYSMQRMTYFCFC-UHFFFAOYSA-M
• XLogP: 4.50
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate?

The IUPAC name of [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate (CID 172567024) is [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate.

What is the SMILES notation for [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate?

The canonical SMILES for [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate is CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCOCC1.O=C[O-].

What is the InChIKey of [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate?

The InChIKey is NJYSMQRMTYFCFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H48NO6.CH2O2/c1-26(2)23-33(38)42-34(27-17-21-40-22-18-27)43-36(28-11-5-3-6-12-28,29-13-7-4-8-14-29)35(39)41-32-24-30-15-16-31(25-32)37(30)19-9-10-20-37;2-1-3/h3-8,11-14,26-27,30-32,34H,9-10,15-25H2,1-2H3;1H,(H,2,3)/q+1;/p-1.

What are the key properties of [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate?

[oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate has a molecular weight of 635.80 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [oxan-4-yl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate is sourced from PubChem (CID 172567024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).