[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride

About [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride

[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride (PubChem CID 118072814) has the molecular formula C39H40ClNO5 and a molecular weight of 638.20 g/mol. Its IUPAC name is [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name	[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride
PubChem CID	118072814
Molecular Formula	C39H40ClNO5
Molecular Weight	638.20 g/mol
Exact Mass	637.26
IUPAC Name	[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride
SMILES	O=C(OC(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChI	InChI=1S/C39H40NO5.ClH/c41-36(38(43,29-15-5-1-6-16-29)30-17-7-2-8-18-30)45-39(31-19-9-3-10-20-31,32-21-11-4-12-22-32)37(42)44-35-27-33-23-24-34(28-35)40(33)25-13-14-26-40;/h1-12,15-22,33-35,43H,13-14,23-28H2;1H/q+1;/p-1/t33-,34+,35?;
InChIKey	DAQLBQVARSVIDJ-POYPCNGYSA-M
XLogP	3.26
TPSA	72.83 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.20
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride?

The IUPAC name of [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride (CID 118072814) is [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride.

What is the SMILES notation for [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride?

The canonical SMILES for [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride is O=C(OC(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Cl-].

What is the InChIKey of [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride?

The InChIKey is DAQLBQVARSVIDJ-POYPCNGYSA-M. The full InChI is InChI=1S/C39H40NO5.ClH/c41-36(38(43,29-15-5-1-6-16-29)30-17-7-2-8-18-30)45-39(31-19-9-3-10-20-31,32-21-11-4-12-22-32)37(42)44-35-27-33-23-24-34(28-35)40(33)25-13-14-26-40;/h1-12,15-22,33-35,43H,13-14,23-28H2;1H/q+1;/p-1/t33-,34+,35?;.

What are the key properties of [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride?

[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride has a molecular weight of 638.20 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 118072814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).