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

C6H8O4 — CID 14827350

IUPAC6-hydroxy-6-(hydroxymethyl)pyran-3-one
SMILESO=C1C=CC(O)(CO)OC1
InChIInChI=1S/C6H8O4/c7-4-6(9)2-1-5(8)3-10-6/h1-2,7,9H,3-4H2
InChIKeyRGCSDTXDIBGXMG-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.18
Rot. Bonds1

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

6-hydroxy-6-(hydroxymethyl)pyran-3-one (PubChem CID 14827350) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 6-hydroxy-6-(hydroxymethyl)pyran-3-one.

Molecular Properties

Compound Name6-hydroxy-6-(hydroxymethyl)pyran-3-one
PubChem CID14827350
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name6-hydroxy-6-(hydroxymethyl)pyran-3-one
SMILESO=C1C=CC(O)(CO)OC1
InChIInChI=1S/C6H8O4/c7-4-6(9)2-1-5(8)3-10-6/h1-2,7,9H,3-4H2
InChIKeyRGCSDTXDIBGXMG-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 6-hydroxy-6-(hydroxymethyl)pyran-3-one?
The IUPAC name of 6-hydroxy-6-(hydroxymethyl)pyran-3-one (CID 14827350) is 6-hydroxy-6-(hydroxymethyl)pyran-3-one.
What is the SMILES notation for 6-hydroxy-6-(hydroxymethyl)pyran-3-one?
The canonical SMILES for 6-hydroxy-6-(hydroxymethyl)pyran-3-one is O=C1C=CC(O)(CO)OC1.
What is the InChIKey of 6-hydroxy-6-(hydroxymethyl)pyran-3-one?
The InChIKey is RGCSDTXDIBGXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-4-6(9)2-1-5(8)3-10-6/h1-2,7,9H,3-4H2.
What are the key properties of 6-hydroxy-6-(hydroxymethyl)pyran-3-one?
6-hydroxy-6-(hydroxymethyl)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 6-hydroxy-6-(hydroxymethyl)pyran-3-one is sourced from PubChem (CID 14827350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).