6-(hydroxymethyl)pyran-3,4-dione

C6H6O4 — CID 10149002

IUPAC6-(hydroxymethyl)pyran-3,4-dione
SMILESO=C1C=C(CO)OCC1=O
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,7H,2-3H2
InChIKeyYKEKHNWEUINKJV-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.97
Rot. Bonds1

About 6-(hydroxymethyl)pyran-3,4-dione

6-(hydroxymethyl)pyran-3,4-dione (PubChem CID 10149002) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 6-(hydroxymethyl)pyran-3,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)pyran-3,4-dione
PubChem CID10149002
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name6-(hydroxymethyl)pyran-3,4-dione
SMILESO=C1C=C(CO)OCC1=O
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,7H,2-3H2
InChIKeyYKEKHNWEUINKJV-UHFFFAOYSA-N
XLogP-0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(hydroxymethyl)pyran-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)pyran-3,4-dione?
The IUPAC name of 6-(hydroxymethyl)pyran-3,4-dione (CID 10149002) is 6-(hydroxymethyl)pyran-3,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)pyran-3,4-dione?
The canonical SMILES for 6-(hydroxymethyl)pyran-3,4-dione is O=C1C=C(CO)OCC1=O.
What is the InChIKey of 6-(hydroxymethyl)pyran-3,4-dione?
The InChIKey is YKEKHNWEUINKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,7H,2-3H2.
What are the key properties of 6-(hydroxymethyl)pyran-3,4-dione?
6-(hydroxymethyl)pyran-3,4-dione has a molecular weight of 142.11 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)pyran-3,4-dione is sourced from PubChem (CID 10149002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).