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

C13H19NO4 — CID 29098664

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one
SMILESC[C@H]1CCCCN1Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C13H19NO4/c1-9-4-2-3-5-14(9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyIKPKCADUNOLMAB-VIFPVBQESA-N
MW253.30 g/mol
LogP1.21
Rot. Bonds3

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

3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one (PubChem CID 29098664) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one
PubChem CID29098664
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one
SMILESC[C@H]1CCCCN1Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C13H19NO4/c1-9-4-2-3-5-14(9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyIKPKCADUNOLMAB-VIFPVBQESA-N
XLogP1.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one (CID 29098664) is 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one is C[C@H]1CCCCN1Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one?
The InChIKey is IKPKCADUNOLMAB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-4-2-3-5-14(9)7-12-13(17)11(16)6-10(8-15)18-12/h6,9,15,17H,2-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one has a molecular weight of 253.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[[(2S)-2-methylpiperidin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 29098664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).