[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate

C15H18NO4S+ — CID 122197267

IUPAC[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(=O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C15H18NO4S/c1-16(2)9-6-8(7-10(16)14-13(9)20-14)19-15(18)12(17)11-4-3-5-21-11/h3-5,8-10,13-14H,6-7H2,1-2H3/q+1/t8?,9-,10+,13-,14+
InChIKeyXEEZXIVKXCCLHC-HUUCOAIWSA-N
MW308.38 g/mol
LogP1.23
Rot. Bonds3

About [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate (PubChem CID 122197267) has the molecular formula C15H18NO4S+ and a molecular weight of 308.38 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate
PubChem CID122197267
Molecular FormulaC15H18NO4S+
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(=O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C15H18NO4S/c1-16(2)9-6-8(7-10(16)14-13(9)20-14)19-15(18)12(17)11-4-3-5-21-11/h3-5,8-10,13-14H,6-7H2,1-2H3/q+1/t8?,9-,10+,13-,14+
InChIKeyXEEZXIVKXCCLHC-HUUCOAIWSA-N
XLogP1.23
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate with MolForge

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Related Compounds

[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
CID 56925926
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-thiophen-2-ylacetate bromide
CID 72712473
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
(Z)-but-2-enedioic acid;[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71731195
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide
CID 72712267
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate
CID 123505305
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;methanesulfonate;hydrate;hydrobromide
CID 173138735
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354
acetonitrile;dichloromethane;2-[[(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-2-oxo-1,1-dithiophen-2-ylethanolate
CID 71664433

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate?
The IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate (CID 122197267) is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate.
What is the SMILES notation for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate?
The canonical SMILES for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate is C[N+]1(C)[C@@H]2CC(OC(=O)C(=O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate?
The InChIKey is XEEZXIVKXCCLHC-HUUCOAIWSA-N. The full InChI is InChI=1S/C15H18NO4S/c1-16(2)9-6-8(7-10(16)14-13(9)20-14)19-15(18)12(17)11-4-3-5-21-11/h3-5,8-10,13-14H,6-7H2,1-2H3/q+1/t8?,9-,10+,13-,14+.
What are the key properties of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate?
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate has a molecular weight of 308.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate is sourced from PubChem (CID 122197267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).