(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid

C11H16O5 — CID 100641479

IUPAC(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC1=CC(=O)O[C@](C)(C[C@](C)(O)C(=O)O)C1
InChIInChI=1S/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyOLSZGECXFBCCRZ-QWRGUYRKSA-N
MW228.24 g/mol
LogP0.86
Rot. Bonds3

About (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid

(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid (PubChem CID 100641479) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid
PubChem CID100641479
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC1=CC(=O)O[C@](C)(C[C@](C)(O)C(=O)O)C1
InChIInChI=1S/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyOLSZGECXFBCCRZ-QWRGUYRKSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid (CID 100641479) is (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid is CC1=CC(=O)O[C@](C)(C[C@](C)(O)C(=O)O)C1.
What is the InChIKey of (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OLSZGECXFBCCRZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid?
(2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 228.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2,4-dimethyl-6-oxo-3H-pyran-2-yl]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 100641479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).