2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate

C12H20NO6PS — CID 86267249

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC1COc2cscc2O1
InChIInChI=1S/C12H20NO6PS/c1-13(2,3)4-5-17-20(14,15)18-7-10-6-16-11-8-21-9-12(11)19-10/h8-10H,4-7H2,1-3H3
InChIKeyCUBZOWTWMVIQSI-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.10
Rot. Bonds7

About 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 86267249) has the molecular formula C12H20NO6PS and a molecular weight of 337.33 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID86267249
Molecular FormulaC12H20NO6PS
Molecular Weight337.33 g/mol
Exact Mass337.07
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC1COc2cscc2O1
InChIInChI=1S/C12H20NO6PS/c1-13(2,3)4-5-17-20(14,15)18-7-10-6-16-11-8-21-9-12(11)19-10/h8-10H,4-7H2,1-3H3
InChIKeyCUBZOWTWMVIQSI-UHFFFAOYSA-N
XLogP1.10
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(2-methoxyethoxy)ethoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 158165895
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
CID 135345680
[(2R,13R)-13-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,11,14-tetraoxacycloicosa-6,8,16,18-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 135012136
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
3-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxymethyl)cyclohexyl]methoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 142745537
methane;3-methoxy-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;3-(methoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 157072268
1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-N,N-dimethylmethanamine
CID 140918488
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(trimethylazaniumyl)propyl phosphate
CID 23273251
trimethylsilyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)acetate
CID 20758025
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexan-1-amine
CID 86096746
[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10865940

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 86267249) is 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC1COc2cscc2O1.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CUBZOWTWMVIQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO6PS/c1-13(2,3)4-5-17-20(14,15)18-7-10-6-16-11-8-21-9-12(11)19-10/h8-10H,4-7H2,1-3H3.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 337.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 86267249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).