(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid

C7H8O4 — CID 90471039

IUPAC(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(=O)C=CO1
InChIInChI=1S/C7H8O4/c1-7(6(9)10)4-5(8)2-3-11-7/h2-3H,4H2,1H3,(H,9,10)/t7-/m0/s1
InChIKeyBCKWFUBBWAVWRP-ZETCQYMHSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds1

About (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid

(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid (PubChem CID 90471039) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
PubChem CID90471039
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(=O)C=CO1
InChIInChI=1S/C7H8O4/c1-7(6(9)10)4-5(8)2-3-11-7/h2-3H,4H2,1H3,(H,9,10)/t7-/m0/s1
InChIKeyBCKWFUBBWAVWRP-ZETCQYMHSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The IUPAC name of (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid (CID 90471039) is (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid is C[C@@]1(C(=O)O)CC(=O)C=CO1.
What is the InChIKey of (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The InChIKey is BCKWFUBBWAVWRP-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H8O4/c1-7(6(9)10)4-5(8)2-3-11-7/h2-3H,4H2,1H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid is sourced from PubChem (CID 90471039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).