dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate

C11H12O7S — CID 11644938

IUPACdimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2c1OCC(CO)O2
InChIInChI=1S/C11H12O7S/c1-15-10(13)8-6-7(9(19-8)11(14)16-2)18-5(3-12)4-17-6/h5,12H,3-4H2,1-2H3
InChIKeyVKGGHYMNTXKDTA-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.45
Rot. Bonds3

About dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate

dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (PubChem CID 11644938) has the molecular formula C11H12O7S and a molecular weight of 288.28 g/mol. Its IUPAC name is dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
PubChem CID11644938
Molecular FormulaC11H12O7S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Namedimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2c1OCC(CO)O2
InChIInChI=1S/C11H12O7S/c1-15-10(13)8-6-7(9(19-8)11(14)16-2)18-5(3-12)4-17-6/h5,12H,3-4H2,1-2H3
InChIKeyVKGGHYMNTXKDTA-UHFFFAOYSA-N
XLogP0.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The IUPAC name of dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (CID 11644938) is dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.
What is the SMILES notation for dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The canonical SMILES for dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate is COC(=O)c1sc(C(=O)OC)c2c1OCC(CO)O2.
What is the InChIKey of dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The InChIKey is VKGGHYMNTXKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7S/c1-15-10(13)8-6-7(9(19-8)11(14)16-2)18-5(3-12)4-17-6/h5,12H,3-4H2,1-2H3.
What are the key properties of dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate has a molecular weight of 288.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(hydroxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate is sourced from PubChem (CID 11644938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).