[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium

C20H24NO4S2+ — CID 147021566

IUPAC[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
SMILESC[NH+](C)C1C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC21
InChIInChI=1S/C20H23NO4S2/c1-21(2)16-12-9-11(10-13(16)18-17(12)25-18)24-19(22)20(23,14-5-3-7-26-14)15-6-4-8-27-15/h3-8,11-13,16-18,23H,9-10H2,1-2H3/p+1
InChIKeyAVUTUWGLTYORFZ-UHFFFAOYSA-O
MW406.55 g/mol
LogP1.28
Rot. Bonds5

About [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium

[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium (PubChem CID 147021566) has the molecular formula C20H24NO4S2+ and a molecular weight of 406.55 g/mol. Its IUPAC name is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium.

Molecular Properties

Compound Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
PubChem CID147021566
Molecular FormulaC20H24NO4S2+
Molecular Weight406.55 g/mol
Exact Mass406.11
IUPAC Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
SMILESC[NH+](C)C1C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC21
InChIInChI=1S/C20H23NO4S2/c1-21(2)16-12-9-11(10-13(16)18-17(12)25-18)24-19(22)20(23,14-5-3-7-26-14)15-6-4-8-27-15/h3-8,11-13,16-18,23H,9-10H2,1-2H3/p+1
InChIKeyAVUTUWGLTYORFZ-UHFFFAOYSA-O
XLogP1.28
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium with MolForge

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Related Compounds

[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
[(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
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
[(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
[(1S,4S,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 139025986
[(1S,4R,5R)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169446294
(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
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
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 25097640

Frequently Asked Questions

What is the IUPAC name of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium?
The IUPAC name of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium (CID 147021566) is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium.
What is the SMILES notation for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium?
The canonical SMILES for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium is C[NH+](C)C1C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC21.
What is the InChIKey of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium?
The InChIKey is AVUTUWGLTYORFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23NO4S2/c1-21(2)16-12-9-11(10-13(16)18-17(12)25-18)24-19(22)20(23,14-5-3-7-26-14)15-6-4-8-27-15/h3-8,11-13,16-18,23H,9-10H2,1-2H3/p+1.
What are the key properties of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium?
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium has a molecular weight of 406.55 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium is sourced from PubChem (CID 147021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).