5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione

C6H4O6 — CID 168678189

IUPAC5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione
SMILESO=C1OC(CO)=C(O)C(=O)C1=O
InChIInChI=1S/C6H4O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-8H,1H2
InChIKeyAROISQATVJHFFT-UHFFFAOYSA-N
MW172.09 g/mol
LogP-1.56
Rot. Bonds1

About 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione

5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione (PubChem CID 168678189) has the molecular formula C6H4O6 and a molecular weight of 172.09 g/mol. Its IUPAC name is 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione.

Molecular Properties

Compound Name5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione
PubChem CID168678189
Molecular FormulaC6H4O6
Molecular Weight172.09 g/mol
Exact Mass172.00
IUPAC Name5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione
SMILESO=C1OC(CO)=C(O)C(=O)C1=O
InChIInChI=1S/C6H4O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-8H,1H2
InChIKeyAROISQATVJHFFT-UHFFFAOYSA-N
XLogP-1.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione?
The IUPAC name of 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione (CID 168678189) is 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione.
What is the SMILES notation for 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione?
The canonical SMILES for 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione is O=C1OC(CO)=C(O)C(=O)C1=O.
What is the InChIKey of 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione?
The InChIKey is AROISQATVJHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h7-8H,1H2.
What are the key properties of 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione?
5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione has a molecular weight of 172.09 g/mol, XLogP of -1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-(hydroxymethyl)pyran-2,3,4-trione is sourced from PubChem (CID 168678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).