dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate

C9H8O7 — CID 137347194

IUPACdimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate
SMILESCOC(=O)c1occ(C(=O)OC)c(=O)c1O
InChIInChI=1S/C9H8O7/c1-14-8(12)4-3-16-7(9(13)15-2)6(11)5(4)10/h3,11H,1-2H3
InChIKeyOTLUQWXYABZVFL-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.08
Rot. Bonds2

About dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate

dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate (PubChem CID 137347194) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate
PubChem CID137347194
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Namedimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate
SMILESCOC(=O)c1occ(C(=O)OC)c(=O)c1O
InChIInChI=1S/C9H8O7/c1-14-8(12)4-3-16-7(9(13)15-2)6(11)5(4)10/h3,11H,1-2H3
InChIKeyOTLUQWXYABZVFL-UHFFFAOYSA-N
XLogP-0.08
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,5-dimethyl-4-oxopyran-2-carboxylate
CID 11126890
methyl 6,8-dimethyl-4-oxochromene-3-carboxylate
CID 170871809
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
methyl 8-amino-4-oxochromene-3-carboxylate
CID 53415168
cyclopropane;2-methoxycarbonyl-4-(2-methylpropanoyl)furan-3-carboxylic acid
CID 70628385
methyl 6-fluoro-4-oxochromene-3-carboxylate
CID 170871804
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate
CID 157219486
methyl 2-benzofuran-1-carboxylate
CID 12871042
4-methoxycarbonylfuran-3-carboxylate
CID 18696610
methyl 2-hydroxyfuran-3-carboxylate
CID 137156283
trimethyl pyrrole-1,3,4-tricarboxylate
CID 91734196

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate (CID 137347194) is dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate is COC(=O)c1occ(C(=O)OC)c(=O)c1O.
What is the InChIKey of dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate?
The InChIKey is OTLUQWXYABZVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7/c1-14-8(12)4-3-16-7(9(13)15-2)6(11)5(4)10/h3,11H,1-2H3.
What are the key properties of dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate?
dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate has a molecular weight of 228.16 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate is sourced from PubChem (CID 137347194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).