[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C33H36NO6S2+ — CID 87744398

IUPAC[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCOC(=O)COc1ccc2cc(C[N+]3(C)[C@@H]4CC[C@H]3CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc2c1
InChIInChI=1S/C33H36NO6S2/c1-3-38-31(35)21-39-27-13-10-23-16-22(8-9-24(23)17-27)20-34(2)25-11-12-26(34)19-28(18-25)40-32(36)33(37,29-6-4-14-41-29)30-7-5-15-42-30/h4-10,13-17,25-26,28,37H,3,11-12,18-21H2,1-2H3/q+1/t25-,26+,28?,34?
InChIKeyVGFVUSIGQXXECH-UTIKBPEISA-N
MW606.79 g/mol
LogP6.02
Rot. Bonds10

About [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 87744398) has the molecular formula C33H36NO6S2+ and a molecular weight of 606.79 g/mol. Its IUPAC name is [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID87744398
Molecular FormulaC33H36NO6S2+
Molecular Weight606.79 g/mol
Exact Mass606.20
IUPAC Name[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCOC(=O)COc1ccc2cc(C[N+]3(C)[C@@H]4CC[C@H]3CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc2c1
InChIInChI=1S/C33H36NO6S2/c1-3-38-31(35)21-39-27-13-10-23-16-22(8-9-24(23)17-27)20-34(2)25-11-12-26(34)19-28(18-25)40-32(36)33(37,29-6-4-14-41-29)30-7-5-15-42-30/h4-10,13-17,25-26,28,37H,3,11-12,18-21H2,1-2H3/q+1/t25-,26+,28?,34?
InChIKeyVGFVUSIGQXXECH-UTIKBPEISA-N
XLogP6.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 87744398) is [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CCOC(=O)COc1ccc2cc(C[N+]3(C)[C@@H]4CC[C@H]3CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc2c1.
What is the InChIKey of [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is VGFVUSIGQXXECH-UTIKBPEISA-N. The full InChI is InChI=1S/C33H36NO6S2/c1-3-38-31(35)21-39-27-13-10-23-16-22(8-9-24(23)17-27)20-34(2)25-11-12-26(34)19-28(18-25)40-32(36)33(37,29-6-4-14-41-29)30-7-5-15-42-30/h4-10,13-17,25-26,28,37H,3,11-12,18-21H2,1-2H3/q+1/t25-,26+,28?,34?.
What are the key properties of [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 606.79 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 87744398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).