2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C12H17NO6 — CID 1478121

IUPAC2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCN(Cc1oc(CO)cc(=O)c1O)CC1OCCO1
InChIInChI=1S/C12H17NO6/c1-13(6-11-17-2-3-18-11)5-10-12(16)9(15)4-8(7-14)19-10/h4,11,14,16H,2-3,5-7H2,1H3
InChIKeyXNAGYAXAXXXWJO-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.36
Rot. Bonds5

About 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 1478121) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID1478121
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCN(Cc1oc(CO)cc(=O)c1O)CC1OCCO1
InChIInChI=1S/C12H17NO6/c1-13(6-11-17-2-3-18-11)5-10-12(16)9(15)4-8(7-14)19-10/h4,11,14,16H,2-3,5-7H2,1H3
InChIKeyXNAGYAXAXXXWJO-UHFFFAOYSA-N
XLogP-0.36
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 1478121) is 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CN(Cc1oc(CO)cc(=O)c1O)CC1OCCO1.
What is the InChIKey of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is XNAGYAXAXXXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-13(6-11-17-2-3-18-11)5-10-12(16)9(15)4-8(7-14)19-10/h4,11,14,16H,2-3,5-7H2,1H3.
What are the key properties of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 271.27 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1478121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).