3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one

C13H20NO4+ — CID 4104128

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one
SMILESCC1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C13H19NO4/c1-9-2-4-14(5-3-9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/p+1
InChIKeyRVPIASPEHVJCSW-UHFFFAOYSA-O
MW254.31 g/mol
LogP-0.35
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one (PubChem CID 4104128) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one
PubChem CID4104128
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one
SMILESCC1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C13H19NO4/c1-9-2-4-14(5-3-9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/p+1
InChIKeyRVPIASPEHVJCSW-UHFFFAOYSA-O
XLogP-0.35
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one (CID 4104128) is 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one is CC1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one?
The InChIKey is RVPIASPEHVJCSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO4/c1-9-2-4-14(5-3-9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/p+1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one has a molecular weight of 254.31 g/mol, XLogP of -0.35, 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-[(4-methylpiperidin-1-ium-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 4104128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).