[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

C20H24N2O10 — CID 2893982

IUPAC[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
InChIKeyJUXCRMPAZJANBT-UHFFFAOYSA-N
MW452.42 g/mol
LogP-0.11
Rot. Bonds7

About [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (PubChem CID 2893982) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
PubChem CID2893982
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
InChIKeyJUXCRMPAZJANBT-UHFFFAOYSA-N
XLogP-0.11
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (CID 2893982) is [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is JUXCRMPAZJANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27).
What are the key properties of [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 452.42 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 2893982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).