[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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Related Compounds

methyl 2-[4-(acetyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]acetate
CID 137357201
5-(hydroxymethyl)-2,4-dimethyl-6-propylpyridin-3-ol
CID 58636723
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224
[3-acetyloxy-5-(methoxymethyl)-2-methyl-4-pyridinyl]methyl acetate
CID 122642714
(6-methyl-2-pyridinyl)methanol;(6-methyl-2-pyridinyl)methyl acetate
CID 67488057
[5-(hydroxymethyl)pyrazin-2-yl]methyl acetate
CID 59478480
[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
CID 162135595
(4-bromo-6-methoxy-3-methyl-2-pyridinyl)methyl acetate
CID 72942742
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
(4-methoxy-3-methyl-2-pyridinyl)methyl acetate
CID 10584009
[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate
CID 122210737
(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
CID 45033002

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).