4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one

C20H17NO5 — CID 71506167

IUPAC4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one
SMILESCc1cc(O)c([C@H](CC(=O)c2cccc[n+]2[O-])c2ccccc2)c(=O)o1
InChIInChI=1S/C20H17NO5/c1-13-11-18(23)19(20(24)26-13)15(14-7-3-2-4-8-14)12-17(22)16-9-5-6-10-21(16)25/h2-11,15,23H,12H2,1H3/t15-/m1/s1
InChIKeyDLTNQTREXWUWRO-OAHLLOKOSA-N
MW351.36 g/mol
LogP2.69
Rot. Bonds5

About 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one

4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one (PubChem CID 71506167) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one
PubChem CID71506167
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one
SMILESCc1cc(O)c([C@H](CC(=O)c2cccc[n+]2[O-])c2ccccc2)c(=O)o1
InChIInChI=1S/C20H17NO5/c1-13-11-18(23)19(20(24)26-13)15(14-7-3-2-4-8-14)12-17(22)16-9-5-6-10-21(16)25/h2-11,15,23H,12H2,1H3/t15-/m1/s1
InChIKeyDLTNQTREXWUWRO-OAHLLOKOSA-N
XLogP2.69
TPSA94.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one (CID 71506167) is 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one is Cc1cc(O)c([C@H](CC(=O)c2cccc[n+]2[O-])c2ccccc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one?
The InChIKey is DLTNQTREXWUWRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13-11-18(23)19(20(24)26-13)15(14-7-3-2-4-8-14)12-17(22)16-9-5-6-10-21(16)25/h2-11,15,23H,12H2,1H3/t15-/m1/s1.
What are the key properties of 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one has a molecular weight of 351.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(1R)-3-(1-oxidopyridin-1-ium-2-yl)-3-oxo-1-phenylpropyl]pyran-2-one is sourced from PubChem (CID 71506167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).