4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one

C6H8O4 — CID 5326557

IUPAC4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one
SMILESO=C1COC(CO)=CC1O
InChIInChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,5,7-8H,2-3H2
InChIKeyOMQDECJEMJISHX-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.18
Rot. Bonds1

About 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one

4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one (PubChem CID 5326557) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one.

Molecular Properties

Compound Name4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one
PubChem CID5326557
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one
SMILESO=C1COC(CO)=CC1O
InChIInChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,5,7-8H,2-3H2
InChIKeyOMQDECJEMJISHX-UHFFFAOYSA-N
XLogP-1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one?
The IUPAC name of 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one (CID 5326557) is 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one.
What is the SMILES notation for 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one?
The canonical SMILES for 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one is O=C1COC(CO)=CC1O.
What is the InChIKey of 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one?
The InChIKey is OMQDECJEMJISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,5,7-8H,2-3H2.
What are the key properties of 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one?
4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one has a molecular weight of 144.13 g/mol, XLogP of -1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(hydroxymethyl)-4H-pyran-3-one is sourced from PubChem (CID 5326557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).