3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid

C11H12O7 — CID 54727423

IUPAC3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C11H12O7/c1-11(2,3)18-10(16)6-4-5(12)7(13)8(17-6)9(14)15/h4,13H,1-3H3,(H,14,15)
InChIKeyQEZDDRLJHCUDSG-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.00
Rot. Bonds2

About 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid

3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid (PubChem CID 54727423) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid
PubChem CID54727423
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C11H12O7/c1-11(2,3)18-10(16)6-4-5(12)7(13)8(17-6)9(14)15/h4,13H,1-3H3,(H,14,15)
InChIKeyQEZDDRLJHCUDSG-UHFFFAOYSA-N
XLogP1.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Meconic acid
CID 10347
3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
CID 83816179
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid diethyl ester
CID 3010941
Alcanivorone
CID 10353048
(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl acetate
CID 12216388
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid ethyl ester
CID 3010939
5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid
CID 2786724
5,5-Dimethyl-4-oxo-4,5-dihydrofuran-2-carboxylic acid
CID 12840337
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
2,5-Dihydro-4-hydroxy-2-methyl-5-oxo-2-furancarboxylic acid
CID 71436380

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid (CID 54727423) is 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid is CC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)O)o1.
What is the InChIKey of 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is QEZDDRLJHCUDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c1-11(2,3)18-10(16)6-4-5(12)7(13)8(17-6)9(14)15/h4,13H,1-3H3,(H,14,15).
What are the key properties of 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid?
3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 54727423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).