[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate

C10H12O5 — CID 170990838

IUPAC[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c([C@H](C)O)co1
InChIInChI=1S/C10H12O5/c1-6(11)9-5-15-8(3-10(9)13)4-14-7(2)12/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeySGLRVSFTIATBPZ-LURJTMIESA-N
MW212.20 g/mol
LogP0.76
Rot. Bonds3

About [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate

[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate (PubChem CID 170990838) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate
PubChem CID170990838
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c([C@H](C)O)co1
InChIInChI=1S/C10H12O5/c1-6(11)9-5-15-8(3-10(9)13)4-14-7(2)12/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKeySGLRVSFTIATBPZ-LURJTMIESA-N
XLogP0.76
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate?
The IUPAC name of [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate (CID 170990838) is [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate.
What is the SMILES notation for [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate?
The canonical SMILES for [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate is CC(=O)OCc1cc(=O)c([C@H](C)O)co1.
What is the InChIKey of [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate?
The InChIKey is SGLRVSFTIATBPZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)9-5-15-8(3-10(9)13)4-14-7(2)12/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1.
What are the key properties of [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate?
[5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate has a molecular weight of 212.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-hydroxyethyl]-4-oxopyran-2-yl]methyl acetate is sourced from PubChem (CID 170990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).