3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one

C13H19NO6 — CID 135256945

IUPAC3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one
SMILESCc1c(OC2CC(O)C(O)C(CO)O2)c(=O)ccn1C
InChIInChI=1S/C13H19NO6/c1-7-13(8(16)3-4-14(7)2)20-11-5-9(17)12(18)10(6-15)19-11/h3-4,9-12,15,17-18H,5-6H2,1-2H3
InChIKeyLCJFRAQOIFOPHJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.10
Rot. Bonds3

About 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one

3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one (PubChem CID 135256945) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one.

Molecular Properties

Compound Name3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one
PubChem CID135256945
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one
SMILESCc1c(OC2CC(O)C(O)C(CO)O2)c(=O)ccn1C
InChIInChI=1S/C13H19NO6/c1-7-13(8(16)3-4-14(7)2)20-11-5-9(17)12(18)10(6-15)19-11/h3-4,9-12,15,17-18H,5-6H2,1-2H3
InChIKeyLCJFRAQOIFOPHJ-UHFFFAOYSA-N
XLogP-1.10
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one?
The IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one (CID 135256945) is 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one.
What is the SMILES notation for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one?
The canonical SMILES for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one is Cc1c(OC2CC(O)C(O)C(CO)O2)c(=O)ccn1C.
What is the InChIKey of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one?
The InChIKey is LCJFRAQOIFOPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-7-13(8(16)3-4-14(7)2)20-11-5-9(17)12(18)10(6-15)19-11/h3-4,9-12,15,17-18H,5-6H2,1-2H3.
What are the key properties of 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one?
3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one has a molecular weight of 285.30 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dimethylpyridin-4-one is sourced from PubChem (CID 135256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).