[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate

C11H15NO4 — CID 155490226

IUPAC[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(CO)nc(C)c(O)c1C
InChIInChI=1S/C11H15NO4/c1-6-9(5-16-8(3)14)10(4-13)12-7(2)11(6)15/h13,15H,4-5H2,1-3H3
InChIKeyJAUOTEPQIJZKSV-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.96
Rot. Bonds3

About [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate

[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate (PubChem CID 155490226) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
PubChem CID155490226
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(CO)nc(C)c(O)c1C
InChIInChI=1S/C11H15NO4/c1-6-9(5-16-8(3)14)10(4-13)12-7(2)11(6)15/h13,15H,4-5H2,1-3H3
InChIKeyJAUOTEPQIJZKSV-UHFFFAOYSA-N
XLogP0.96
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate?
The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate (CID 155490226) is [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate is CC(=O)OCc1c(CO)nc(C)c(O)c1C.
What is the InChIKey of [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate?
The InChIKey is JAUOTEPQIJZKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6-9(5-16-8(3)14)10(4-13)12-7(2)11(6)15/h13,15H,4-5H2,1-3H3.
What are the key properties of [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate?
[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate has a molecular weight of 225.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate is sourced from PubChem (CID 155490226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).