3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one

C8H8O5 — CID 54689163

IUPAC3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
SMILESCC(=O)c1c(O)cc(CO)oc1=O
InChIInChI=1S/C8H8O5/c1-4(10)7-6(11)2-5(3-9)13-8(7)12/h2,9,11H,3H2,1H3
InChIKeyCFSPEUIPOXRVLL-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.04
Rot. Bonds2

About 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one

3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one (PubChem CID 54689163) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
PubChem CID54689163
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
SMILESCC(=O)c1c(O)cc(CO)oc1=O
InChIInChI=1S/C8H8O5/c1-4(10)7-6(11)2-5(3-9)13-8(7)12/h2,9,11H,3H2,1H3
InChIKeyCFSPEUIPOXRVLL-UHFFFAOYSA-N
XLogP0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one (CID 54689163) is 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one is CC(=O)c1c(O)cc(CO)oc1=O.
What is the InChIKey of 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one?
The InChIKey is CFSPEUIPOXRVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-4(10)7-6(11)2-5(3-9)13-8(7)12/h2,9,11H,3H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one?
3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one has a molecular weight of 184.15 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one is sourced from PubChem (CID 54689163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).