[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C22H23Cl3NO6S2+ — CID 59773320

IUPAC[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESC[N+]1(CC(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C22H23Cl3NO6S2/c1-26(10-17(27)30-11-21(23,24)25)13-8-12(9-14(26)19-18(13)32-19)31-20(28)22(29,15-4-2-6-33-15)16-5-3-7-34-16/h2-7,12-14,18-19,29H,8-11H2,1H3/q+1/t12?,13-,14+,18+,19-,26?
InChIKeyLKSLUKFKGXBERS-IJRNGHRXSA-N
MW567.92 g/mol
LogP3.63
Rot. Bonds7

About [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 59773320) has the molecular formula C22H23Cl3NO6S2+ and a molecular weight of 567.92 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID59773320
Molecular FormulaC22H23Cl3NO6S2+
Molecular Weight567.92 g/mol
Exact Mass566.00
IUPAC Name[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESC[N+]1(CC(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C22H23Cl3NO6S2/c1-26(10-17(27)30-11-21(23,24)25)13-8-12(9-14(26)19-18(13)32-19)31-20(28)22(29,15-4-2-6-33-15)16-5-3-7-34-16/h2-7,12-14,18-19,29H,8-11H2,1H3/q+1/t12?,13-,14+,18+,19-,26?
InChIKeyLKSLUKFKGXBERS-IJRNGHRXSA-N
XLogP3.63
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
2-[(1S,2S,4R,5R)-7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]acetic acid
CID 59773318
[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
(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
(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
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
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
[(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
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
2-carboxyphenolate;[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 131738382

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 59773320) is [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is C[N+]1(CC(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is LKSLUKFKGXBERS-IJRNGHRXSA-N. The full InChI is InChI=1S/C22H23Cl3NO6S2/c1-26(10-17(27)30-11-21(23,24)25)13-8-12(9-14(26)19-18(13)32-19)31-20(28)22(29,15-4-2-6-33-15)16-5-3-7-34-16/h2-7,12-14,18-19,29H,8-11H2,1H3/q+1/t12?,13-,14+,18+,19-,26?.
What are the key properties of [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 567.92 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-9-methyl-9-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 59773320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).