5-hydroxy-2-(hydroxymethyl)pyran-4-one

C6H6O4 — CID 3840

💊View drug profile → kojic acid
IUPAC5-hydroxy-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1O
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.16
Rot. Bonds1

About 5-hydroxy-2-(hydroxymethyl)pyran-4-one

5-hydroxy-2-(hydroxymethyl)pyran-4-one (PubChem CID 3840) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 5-hydroxy-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(hydroxymethyl)pyran-4-one
PubChem CID3840
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name5-hydroxy-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1O
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-N
XLogP-0.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Comenic acid
CID 68139
3-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid
CID 3010943
2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
CID 234556
3-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
CID 9869622
3-hydroxy-2-(hydroxymethyl)-6-methyl-4H-pyran-4-one
CID 10511097
3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone
CID 2747691
5-hydroxy-2-(methoxymethyl)-4H-pyran-4-one
CID 10531300
6-Methylkojic acid
CID 97371
4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-, sodium salt
CID 23681923
6-Bromo-5-hydroxy-2-hydroxymethyl-4-pyranone
CID 98896
3-Oxykojic acid
CID 164954
4H-Pyran-4-one, 3-hydroxy-6-(hydroxymethyl)-2-iodo-
CID 6451652

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(hydroxymethyl)pyran-4-one (CID 3840) is 5-hydroxy-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1O.
What is the InChIKey of 5-hydroxy-2-(hydroxymethyl)pyran-4-one?
The InChIKey is BEJNERDRQOWKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2.
What are the key properties of 5-hydroxy-2-(hydroxymethyl)pyran-4-one?
5-hydroxy-2-(hydroxymethyl)pyran-4-one has a molecular weight of 142.11 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 3840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).