[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C20H22NO5S2+ — CID 163575035

IUPAC[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESC[N+]1(C)C2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC23O[C@@H]2O[C@H]2C31
InChIInChI=1S/C20H22NO5S2/c1-21(2)12-9-11(10-19(12)16(21)15-17(25-15)26-19)24-18(22)20(23,13-5-3-7-27-13)14-6-4-8-28-14/h3-8,11-12,15-17,23H,9-10H2,1-2H3/q+1/t11-,12?,15-,16?,17-,19?/m0/s1
InChIKeySEPAGPQYABSMKN-HLSXEIATSA-N
MW420.53 g/mol
LogP2.07
Rot. Bonds4

About [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 163575035) has the molecular formula C20H22NO5S2+ and a molecular weight of 420.53 g/mol. Its IUPAC name is [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID163575035
Molecular FormulaC20H22NO5S2+
Molecular Weight420.53 g/mol
Exact Mass420.09
IUPAC Name[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESC[N+]1(C)C2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC23O[C@@H]2O[C@H]2C31
InChIInChI=1S/C20H22NO5S2/c1-21(2)12-9-11(10-19(12)16(21)15-17(25-15)26-19)24-18(22)20(23,13-5-3-7-27-13)14-6-4-8-28-14/h3-8,11-12,15-17,23H,9-10H2,1-2H3/q+1/t11-,12?,15-,16?,17-,19?/m0/s1
InChIKeySEPAGPQYABSMKN-HLSXEIATSA-N
XLogP2.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[(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
[(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
(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,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
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
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 89484878
(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
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-3-oxatricyclo[3.3.1.02,4]nonan-9-yl]-dimethylazanium
CID 147021566
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 163575035) is [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is C[N+]1(C)C2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CC23O[C@@H]2O[C@H]2C31.
What is the InChIKey of [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is SEPAGPQYABSMKN-HLSXEIATSA-N. The full InChI is InChI=1S/C20H22NO5S2/c1-21(2)12-9-11(10-19(12)16(21)15-17(25-15)26-19)24-18(22)20(23,13-5-3-7-27-13)14-6-4-8-28-14/h3-8,11-12,15-17,23H,9-10H2,1-2H3/q+1/t11-,12?,15-,16?,17-,19?/m0/s1.
What are the key properties of [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 420.53 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,10S)-6,6-dimethyl-9,11-dioxa-6-azoniatetracyclo[5.4.0.01,5.08,10]undecan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 163575035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).