[2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate

C20H27N3O12 — CID 122216559

About [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate

[2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate (PubChem CID 122216559) has the molecular formula C20H27N3O12 and a molecular weight of 501.45 g/mol. Its IUPAC name is [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate
• PubChem CID: 122216559
• Molecular Formula: C20H27N3O12
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.16
• IUPAC Name: [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate
• SMILES: CC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC(COC(C)=O)OC(C)=O)c1=O)OC(C)=O
• InChI: InChI=1S/C20H27N3O12/c1-11(24)31-9-16(34-13(3)26)6-22-18(28)21(5-15-8-33-15)19(29)23(20(22)30)7-17(35-14(4)27)10-32-12(2)25/h15-17H,5-10H2,1-4H3
• InChIKey: PQCBABKBQSBMAP-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 183.73 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate?

The IUPAC name of [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate (CID 122216559) is [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate is CC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC(COC(C)=O)OC(C)=O)c1=O)OC(C)=O.

What is the InChIKey of [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate?

The InChIKey is PQCBABKBQSBMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O12/c1-11(24)31-9-16(34-13(3)26)6-22-18(28)21(5-15-8-33-15)19(29)23(20(22)30)7-17(35-14(4)27)10-32-12(2)25/h15-17H,5-10H2,1-4H3.

What are the key properties of [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate?

[2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate has a molecular weight of 501.45 g/mol, XLogP of -2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate is sourced from PubChem (CID 122216559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).