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

C13H20NO5+ — CID 3276954

IUPAC2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC1C[NH+](Cc2oc(CO)cc(=O)c2O)CC(C)O1
InChIInChI=1S/C13H19NO5/c1-8-4-14(5-9(2)18-8)6-12-13(17)11(16)3-10(7-15)19-12/h3,8-9,15,17H,4-7H2,1-2H3/p+1
InChIKeyOFKFUZZPDNRMBL-UHFFFAOYSA-O
MW270.31 g/mol
LogP-0.97
Rot. Bonds3

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

2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 3276954) has the molecular formula C13H20NO5+ and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID3276954
Molecular FormulaC13H20NO5+
Molecular Weight270.31 g/mol
Exact Mass270.13
IUPAC Name2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC1C[NH+](Cc2oc(CO)cc(=O)c2O)CC(C)O1
InChIInChI=1S/C13H19NO5/c1-8-4-14(5-9(2)18-8)6-12-13(17)11(16)3-10(7-15)19-12/h3,8-9,15,17H,4-7H2,1-2H3/p+1
InChIKeyOFKFUZZPDNRMBL-UHFFFAOYSA-O
XLogP-0.97
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-((diethylamino)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 593535
3-Hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 340034
2-(4-Ethyl-piperazin-1-ylmethyl)-3-hydroxy-6-hydroxymethyl-pyran-4-one
CID 574830
3-hydroxy-6-(hydroxymethyl)-2-(morpholinomethyl)-4H-pyran-4-one
CID 261616
3-hydroxy-2-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-(hydroxymethyl)-4H-pyran-4-one
CID 1279756
3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 720495
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-(Diethylaminomethyl)-kojic acid hydrochloride
CID 24213216
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 3276954) is 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CC1C[NH+](Cc2oc(CO)cc(=O)c2O)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is OFKFUZZPDNRMBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO5/c1-8-4-14(5-9(2)18-8)6-12-13(17)11(16)3-10(7-15)19-12/h3,8-9,15,17H,4-7H2,1-2H3/p+1.
What are the key properties of 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 270.31 g/mol, XLogP of -0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 3276954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).