[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate

C8H10O4 — CID 145173441

IUPAC[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C8H10O4/c1-6(9)11-5-8-3-2-7(10)4-12-8/h2-3,8H,4-5H2,1H3/t8-/m0/s1
InChIKeyDIYJGFXQNOZHGF-QMMMGPOBSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds2

About [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 145173441) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID145173441
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C8H10O4/c1-6(9)11-5-8-3-2-7(10)4-12-8/h2-3,8H,4-5H2,1H3/t8-/m0/s1
InChIKeyDIYJGFXQNOZHGF-QMMMGPOBSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 145173441) is [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)CO1.
What is the InChIKey of [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is DIYJGFXQNOZHGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O4/c1-6(9)11-5-8-3-2-7(10)4-12-8/h2-3,8H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 170.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 145173441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).