spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate

C34H43NO7 — CID 172567688

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate (PubChem CID 172567688) has the molecular formula C34H43NO7 and a molecular weight of 577.72 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate
• PubChem CID: 172567688
• Molecular Formula: C34H43NO7
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.30
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate
• SMILES: CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCC1.O=C[O-]
• InChI: InChI=1S/C33H42NO5.CH2O2/c1-24(35)37-31(25-12-8-9-13-25)39-33(26-14-4-2-5-15-26,27-16-6-3-7-17-27)32(36)38-30-22-28-18-19-29(23-30)34(28)20-10-11-21-34;2-1-3/h2-7,14-17,25,28-31H,8-13,18-23H2,1H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: IIKVYKLSSLKUTB-UHFFFAOYSA-M
• XLogP: 4.24
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate (CID 172567688) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate is CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCC1.O=C[O-].

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

The InChIKey is IIKVYKLSSLKUTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H42NO5.CH2O2/c1-24(35)37-31(25-12-8-9-13-25)39-33(26-14-4-2-5-15-26,27-16-6-3-7-17-27)32(36)38-30-22-28-18-19-29(23-30)34(28)20-10-11-21-34;2-1-3/h2-7,14-17,25,28-31H,8-13,18-23H2,1H3;1H,(H,2,3)/q+1;/p-1.

What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate has a molecular weight of 577.72 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[acetyloxy(cyclopentyl)methoxy]-2,2-diphenylacetate formate is sourced from PubChem (CID 172567688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).