3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione

C13H19NO4 — CID 20716750

IUPAC3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
SMILESCC1=CC(C2OC(CO)C(C)C2C)C(=O)NC1=O
InChIInChI=1S/C13H19NO4/c1-6-4-9(13(17)14-12(6)16)11-8(3)7(2)10(5-15)18-11/h4,7-11,15H,5H2,1-3H3,(H,14,16,17)
InChIKeyVRLQGTJMDDYJJO-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.24
Rot. Bonds2

About 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione

3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione (PubChem CID 20716750) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
PubChem CID20716750
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
SMILESCC1=CC(C2OC(CO)C(C)C2C)C(=O)NC1=O
InChIInChI=1S/C13H19NO4/c1-6-4-9(13(17)14-12(6)16)11-8(3)7(2)10(5-15)18-11/h4,7-11,15H,5H2,1-3H3,(H,14,16,17)
InChIKeyVRLQGTJMDDYJJO-UHFFFAOYSA-N
XLogP0.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-3H-pyridine-2,6-dione
CID 58672709
3-[3-(hydroxymethyl)-2-methyl-1,2-oxazolidin-5-yl]-5-methyl-3H-pyridine-2,6-dione
CID 21040898
3-[(2R,5S)-4-amino-5-(methoxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
CID 163695430
3-[(3R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-3H-pyridine-2,6-dione
CID 146000375
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-3H-pyridine-2,6-dione
CID 155906560
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione
CID 123528239
1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 91278000
[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphinous acid
CID 174040869
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
[(3S,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 157375693
[(2S,3S,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 163662814

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione (CID 20716750) is 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione is CC1=CC(C2OC(CO)C(C)C2C)C(=O)NC1=O.
What is the InChIKey of 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione?
The InChIKey is VRLQGTJMDDYJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-4-9(13(17)14-12(6)16)11-8(3)7(2)10(5-15)18-11/h4,7-11,15H,5H2,1-3H3,(H,14,16,17).
What are the key properties of 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione?
3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione has a molecular weight of 253.30 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 20716750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).