3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one

C7H8O4 — CID 10511097

IUPAC3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CO)o1
InChIInChI=1S/C7H8O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,8,10H,3H2,1H3
InChIKeyNRHSKONRJVZHAX-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.15
Rot. Bonds1

About 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one

3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one (PubChem CID 10511097) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
PubChem CID10511097
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CO)o1
InChIInChI=1S/C7H8O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,8,10H,3H2,1H3
InChIKeyNRHSKONRJVZHAX-UHFFFAOYSA-N
XLogP0.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one (CID 10511097) is 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CO)o1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one?
The InChIKey is NRHSKONRJVZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,8,10H,3H2,1H3.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one?
3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one has a molecular weight of 156.14 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one is sourced from PubChem (CID 10511097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).