[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

C26H30NO5S+ — CID 66592414

IUPAC[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccco1)c1cccs1
InChIInChI=1S/C26H30NO5S/c28-25(26(29,23-9-4-16-31-23)24-10-5-18-33-24)32-22-19-27(14-11-20(22)12-15-27)13-6-17-30-21-7-2-1-3-8-21/h1-5,7-10,16,18,20,22,29H,6,11-15,17,19H2/q+1/t20?,22-,26?,27?/m0/s1
InChIKeyIYWRNILAOARDKA-WDVLHWPLSA-N
MW468.60 g/mol
LogP4.20
Rot. Bonds9

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 66592414) has the molecular formula C26H30NO5S+ and a molecular weight of 468.60 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID66592414
Molecular FormulaC26H30NO5S+
Molecular Weight468.60 g/mol
Exact Mass468.18
IUPAC Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccco1)c1cccs1
InChIInChI=1S/C26H30NO5S/c28-25(26(29,23-9-4-16-31-23)24-10-5-18-33-24)32-22-19-27(14-11-20(22)12-15-27)13-6-17-30-21-7-2-1-3-8-21/h1-5,7-10,16,18,20,22,29H,6,11-15,17,19H2/q+1/t20?,22-,26?,27?/m0/s1
InChIKeyIYWRNILAOARDKA-WDVLHWPLSA-N
XLogP4.20
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 10301703
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67269117
methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
CID 66592747
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
CID 10145017
2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158141087
[(3R)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11307878
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 66592414) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccco1)c1cccs1.
What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is IYWRNILAOARDKA-WDVLHWPLSA-N. The full InChI is InChI=1S/C26H30NO5S/c28-25(26(29,23-9-4-16-31-23)24-10-5-18-33-24)32-22-19-27(14-11-20(22)12-15-27)13-6-17-30-21-7-2-1-3-8-21/h1-5,7-10,16,18,20,22,29H,6,11-15,17,19H2/q+1/t20?,22-,26?,27?/m0/s1.
What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 468.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 66592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).