2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate

C15H17NO4 — CID 28907127

IUPAC2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESC[NH+](Cc1ccccc1)Cc1oc(CO)cc(=O)c1[O-]
InChIInChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3
InChIKeyVOCLGIYKATVHSV-UHFFFAOYSA-N
MW275.30 g/mol
LogP-0.58
Rot. Bonds5

About 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate

2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate (PubChem CID 28907127) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate.

Molecular Properties

Compound Name2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
PubChem CID28907127
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESC[NH+](Cc1ccccc1)Cc1oc(CO)cc(=O)c1[O-]
InChIInChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3
InChIKeyVOCLGIYKATVHSV-UHFFFAOYSA-N
XLogP-0.58
TPSA77.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The IUPAC name of 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate (CID 28907127) is 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate.
What is the SMILES notation for 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The canonical SMILES for 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate is C[NH+](Cc1ccccc1)Cc1oc(CO)cc(=O)c1[O-].
What is the InChIKey of 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The InChIKey is VOCLGIYKATVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16(8-11-5-3-2-4-6-11)9-14-15(19)13(18)7-12(10-17)20-14/h2-7,17,19H,8-10H2,1H3.
What are the key properties of 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate has a molecular weight of 275.30 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)azaniumyl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate is sourced from PubChem (CID 28907127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).