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

C11H16NO4+ — CID 3613745

IUPAC3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCCC2)c1O
InChIInChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2/p+1
InChIKeyRDGCCXWKTLHSOD-UHFFFAOYSA-O
MW226.25 g/mol
LogP-0.98
Rot. Bonds3

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

3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one (PubChem CID 3613745) has the molecular formula C11H16NO4+ and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one
PubChem CID3613745
Molecular FormulaC11H16NO4+
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCCC2)c1O
InChIInChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2/p+1
InChIKeyRDGCCXWKTLHSOD-UHFFFAOYSA-O
XLogP-0.98
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-((diethylamino)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 593535
3-Hydroxy-6-(hydroxymethyl)-2-(pyrrolidinylmethyl)pyran-4-one
CID 764722
6-(Pyrrolidinomethyl)-kojic acid hydrochloride
CID 24213209
6-(Hydroxymethyl)-4-oxo-2-(piperidin-1-ium-1-ylmethyl)pyran-3-olate
CID 28357127
2-[(Diethylazaniumyl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
CID 29529863
2-Hydroxymethyl-5-(2-pyrrolidin-1-yl-ethoxy)-pyran-4-one
CID 59299997
3-hydroxy-6-(hydroxymethyl)-4-oxo-N-propylpyran-2-carboxamide
CID 89078883
3-Hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ium-1-ylmethyl)pyran-4-one
CID 3265436
2-[(2,6-Dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3276954
3-Hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one
CID 4132906
3-Hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one
CID 4745127
Diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium
CID 4745129

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one (CID 3613745) is 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one is O=c1cc(CO)oc(C[NH+]2CCCC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one?
The InChIKey is RDGCCXWKTLHSOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2/p+1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one has a molecular weight of 226.25 g/mol, XLogP of -0.98, 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-(pyrrolidin-1-ium-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 3613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).