3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one

C12H18NO4+ — CID 3265436

IUPAC3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCCCC2)c1O
InChIInChI=1S/C12H17NO4/c14-8-9-6-10(15)12(16)11(17-9)7-13-4-2-1-3-5-13/h6,14,16H,1-5,7-8H2/p+1
InChIKeyVRGCYEBOWZEYAK-UHFFFAOYSA-O
MW240.28 g/mol
LogP-0.59
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one (PubChem CID 3265436) has the molecular formula C12H18NO4+ and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one
PubChem CID3265436
Molecular FormulaC12H18NO4+
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCCCC2)c1O
InChIInChI=1S/C12H17NO4/c14-8-9-6-10(15)12(16)11(17-9)7-13-4-2-1-3-5-13/h6,14,16H,1-5,7-8H2/p+1
InChIKeyVRGCYEBOWZEYAK-UHFFFAOYSA-O
XLogP-0.59
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-(morpholinomethyl)-4H-pyran-4-one
CID 261616
3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 720495
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-yl)methyl]-4H-pyran-4-one
CID 720192
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3276955
3-hydroxy-6-(hydroxymethyl)-2-((2-methylpiperidin-1-yl)methyl)-4H-pyran-4-one
CID 16417718
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1535136
6-(Hydroxymethyl)-4-oxo-2-(piperidin-1-ium-1-ylmethyl)pyran-3-olate
CID 28357127
2-[(4-Ethylpiperazin-1-ium-1-yl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 29074839
2-[(Diethylazaniumyl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 29529863
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1535137
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1535138
2-[(2,6-Dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3276954

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one (CID 3265436) is 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one is O=c1cc(CO)oc(C[NH+]2CCCCC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one?
The InChIKey is VRGCYEBOWZEYAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO4/c14-8-9-6-10(15)12(16)11(17-9)7-13-4-2-1-3-5-13/h6,14,16H,1-5,7-8H2/p+1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one has a molecular weight of 240.28 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 3265436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).