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

C19H22NO3S2+ — CID 56925926

IUPAC[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@H]12
InChIInChI=1S/C19H22NO3S2/c1-20(2)12-9-11(10-13(20)18-17(12)23-18)22-19(21)16(14-5-3-7-24-14)15-6-4-8-25-15/h3-8,11-13,16-18H,9-10H2,1-2H3/q+1/t11?,12-,13+,17-,18-/m0/s1
InChIKeyUSICRRDYZUGMHJ-PZSFTQSMSA-N
MW376.52 g/mol
LogP3.24
Rot. Bonds4

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

[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate (PubChem CID 56925926) has the molecular formula C19H22NO3S2+ and a molecular weight of 376.52 g/mol. Its IUPAC name is [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
PubChem CID56925926
Molecular FormulaC19H22NO3S2+
Molecular Weight376.52 g/mol
Exact Mass376.10
IUPAC Name[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@H]12
InChIInChI=1S/C19H22NO3S2/c1-20(2)12-9-11(10-13(20)18-17(12)23-18)22-19(21)16(14-5-3-7-24-14)15-6-4-8-25-15/h3-8,11-13,16-18H,9-10H2,1-2H3/q+1/t11?,12-,13+,17-,18-/m0/s1
InChIKeyUSICRRDYZUGMHJ-PZSFTQSMSA-N
XLogP3.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
(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
[(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
[(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
[(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
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
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
[(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
(2,6-dimethyloxan-4-yl) 2-amino-2-thiophen-2-ylacetate
CID 113369221
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate?
The IUPAC name of [(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) is [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate is C[N+]1(C)[C@@H]2CC(OC(=O)C(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@H]12.
What is the InChIKey of [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate?
The InChIKey is USICRRDYZUGMHJ-PZSFTQSMSA-N. The full InChI is InChI=1S/C19H22NO3S2/c1-20(2)12-9-11(10-13(20)18-17(12)23-18)22-19(21)16(14-5-3-7-24-14)15-6-4-8-25-15/h3-8,11-13,16-18H,9-10H2,1-2H3/q+1/t11?,12-,13+,17-,18-/m0/s1.
What are the key properties of [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate?
[(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate has a molecular weight of 376.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 56925926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).