(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate

C18H18N6O18 — CID 172728604

IUPAC(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate
SMILESCC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O.CC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O
InChIInChI=1S/2C9H9N3O9/c2*1-4(13)19-10-7(16)11(20-5(2)14)9(18)12(8(10)17)21-6(3)15/h2*1-3H3
InChIKeyHMGLEZSJEPFEAT-UHFFFAOYSA-N
MW606.37 g/mol
LogP-7.81
Rot. Bonds6

About (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate

(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate (PubChem CID 172728604) has the molecular formula C18H18N6O18 and a molecular weight of 606.37 g/mol. Its IUPAC name is (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate
PubChem CID172728604
Molecular FormulaC18H18N6O18
Molecular Weight606.37 g/mol
Exact Mass606.07
IUPAC Name(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate
SMILESCC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O.CC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O
InChIInChI=1S/2C9H9N3O9/c2*1-4(13)19-10-7(16)11(20-5(2)14)9(18)12(8(10)17)21-6(3)15/h2*1-3H3
InChIKeyHMGLEZSJEPFEAT-UHFFFAOYSA-N
XLogP-7.81
TPSA289.80 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.37
LogP ≤ 5-7.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate?
The IUPAC name of (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate (CID 172728604) is (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate.
What is the SMILES notation for (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate?
The canonical SMILES for (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate is CC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O.CC(=O)On1c(=O)n(OC(C)=O)c(=O)n(OC(C)=O)c1=O.
What is the InChIKey of (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate?
The InChIKey is HMGLEZSJEPFEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N3O9/c2*1-4(13)19-10-7(16)11(20-5(2)14)9(18)12(8(10)17)21-6(3)15/h2*1-3H3.
What are the key properties of (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate?
(3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate has a molecular weight of 606.37 g/mol, XLogP of -7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-2,4,6-trioxo-1,3,5-triazinan-1-yl) acetate is sourced from PubChem (CID 172728604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).