2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate

C12H17NO6S — CID 118010623

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(C(=O)[O-])C(=O)O.c1scc2c1OCCO2
InChIInChI=1S/C6H11NO4.C6H6O2S/c1-7(2,3)4(5(8)9)6(10)11;1-2-8-6-4-9-3-5(6)7-1/h4H,1-3H3,(H-,8,9,10,11);3-4H,1-2H2
InChIKeyRDYRBIHLGVDEIM-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.58
Rot. Bonds3

About 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate

2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate (PubChem CID 118010623) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate
PubChem CID118010623
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(C(=O)[O-])C(=O)O.c1scc2c1OCCO2
InChIInChI=1S/C6H11NO4.C6H6O2S/c1-7(2,3)4(5(8)9)6(10)11;1-2-8-6-4-9-3-5(6)7-1/h4H,1-3H3,(H-,8,9,10,11);3-4H,1-2H2
InChIKeyRDYRBIHLGVDEIM-UHFFFAOYSA-N
XLogP-0.58
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate (CID 118010623) is 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)C(C(=O)[O-])C(=O)O.c1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate?
The InChIKey is RDYRBIHLGVDEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C6H6O2S/c1-7(2,3)4(5(8)9)6(10)11;1-2-8-6-4-9-3-5(6)7-1/h4H,1-3H3,(H-,8,9,10,11);3-4H,1-2H2.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate?
2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate has a molecular weight of 303.34 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine;3-hydroxy-3-oxo-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 118010623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).