7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C26H35N3O10 — CID 159103924

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 159103924) has the molecular formula C26H35N3O10 and a molecular weight of 549.58 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 159103924
• Molecular Formula: C26H35N3O10
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.23
• IUPAC Name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: O=C(OCC1CCC2OC2C1)C1CCC2OC2C1.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
• InChI: InChI=1S/C14H20O4.C12H15N3O6/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h8-13H,1-7H2;7-9H,1-6H2
• InChIKey: KDQGCASGENNNOG-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 154.95 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 159103924) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=C(OCC1CCC2OC2C1)C1CCC2OC2C1.O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1.

What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is KDQGCASGENNNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C12H15N3O6/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h8-13H,1-7H2;7-9H,1-6H2.

What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 549.58 g/mol, XLogP of -0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 159103924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).