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

C11H16NO5+ — CID 4132906

IUPAC3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCOCC2)c1O
InChIInChI=1S/C11H15NO5/c13-7-8-5-9(14)11(15)10(17-8)6-12-1-3-16-4-2-12/h5,13,15H,1-4,6-7H2/p+1
InChIKeyJYUHCZJJUXLBRK-UHFFFAOYSA-O
MW242.25 g/mol
LogP-1.75
Rot. Bonds3

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

3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one (PubChem CID 4132906) has the molecular formula C11H16NO5+ and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one
PubChem CID4132906
Molecular FormulaC11H16NO5+
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCOCC2)c1O
InChIInChI=1S/C11H15NO5/c13-7-8-5-9(14)11(15)10(17-8)6-12-1-3-16-4-2-12/h5,13,15H,1-4,6-7H2/p+1
InChIKeyJYUHCZJJUXLBRK-UHFFFAOYSA-O
XLogP-1.75
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one (CID 4132906) is 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one is O=c1cc(CO)oc(C[NH+]2CCOCC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one?
The InChIKey is JYUHCZJJUXLBRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO5/c13-7-8-5-9(14)11(15)10(17-8)6-12-1-3-16-4-2-12/h5,13,15H,1-4,6-7H2/p+1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one has a molecular weight of 242.25 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ium-4-ylmethyl)pyran-4-one is sourced from PubChem (CID 4132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).