5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one

C21H23NO4 — CID 58515732

IUPAC5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
SMILESCc1ccc(-c2cccc[n+]2[O-])cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H23NO4/c1-13-9-10-14(16-8-6-7-11-22(16)25)12-15(13)17-18(23)20(2,3)26-21(4,5)19(17)24/h6-12,23H,1-5H3
InChIKeyMOLQIOIIWPUALB-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.72
Rot. Bonds2

About 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one

5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one (PubChem CID 58515732) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
PubChem CID58515732
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
SMILESCc1ccc(-c2cccc[n+]2[O-])cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H23NO4/c1-13-9-10-14(16-8-6-7-11-22(16)25)12-15(13)17-18(23)20(2,3)26-21(4,5)19(17)24/h6-12,23H,1-5H3
InChIKeyMOLQIOIIWPUALB-UHFFFAOYSA-N
XLogP3.72
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one (CID 58515732) is 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one is Cc1ccc(-c2cccc[n+]2[O-])cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one?
The InChIKey is MOLQIOIIWPUALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-9-10-14(16-8-6-7-11-22(16)25)12-15(13)17-18(23)20(2,3)26-21(4,5)19(17)24/h6-12,23H,1-5H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one?
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one has a molecular weight of 353.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one is sourced from PubChem (CID 58515732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).