[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate

C58H56N4O24 — CID 161489169

About [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 161489169) has the molecular formula C58H56N4O24 and a molecular weight of 1193.09 g/mol. Its IUPAC name is [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate
• PubChem CID: 161489169
• Molecular Formula: C58H56N4O24
• Molecular Weight: 1193.09 g/mol
• Exact Mass: 1192.33
• IUPAC Name: [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3CC1(C#N)CC32.C=CC(=O)OCC(=O)OC1C2OC(=O)C3CC1(C#N)CC32.[C-]#[N+]C12OC(=O)C3CC(CC31)C2OC(=O)COC(=O)C(=C)C.[C-]#[N+]C12OC(=O)C3CC(CC31)C2OC(=O)COC(=O)C=C
• InChI: InChI=1S/2C15H15NO6.2C14H13NO6/c1-7(2)13(18)20-6-11(17)21-12-8-4-9-10(5-8)15(12,16-3)22-14(9)19;1-7(2)13(18)20-5-10(17)21-12-11-8-3-15(12,6-16)4-9(8)14(19)22-11;1-3-10(16)19-6-11(17)20-12-7-4-8-9(5-7)14(12,15-2)21-13(8)18;1-2-9(16)19-5-10(17)20-12-11-7-3-14(12,6-15)4-8(7)13(18)21-11/h8-10,12H,1,4-6H2,2H3;8-9,11-12H,1,3-5H2,2H3;3,7-9,12H,1,4-6H2;2,7-8,11-12H,1,3-5H2
• InChIKey: WFJMHGMYHGBBIP-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 371.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.09
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate?

The IUPAC name of [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate (CID 161489169) is [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate.

What is the SMILES notation for [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate?

The canonical SMILES for [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3CC1(C#N)CC32.C=CC(=O)OCC(=O)OC1C2OC(=O)C3CC1(C#N)CC32.[C-]#[N+]C12OC(=O)C3CC(CC31)C2OC(=O)COC(=O)C(=C)C.[C-]#[N+]C12OC(=O)C3CC(CC31)C2OC(=O)COC(=O)C=C.

What is the InChIKey of [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate?

The InChIKey is WFJMHGMYHGBBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15NO6.2C14H13NO6/c1-7(2)13(18)20-6-11(17)21-12-8-4-9-10(5-8)15(12,16-3)22-14(9)19;1-7(2)13(18)20-5-10(17)21-12-11-8-3-15(12,6-16)4-9(8)14(19)22-11;1-3-10(16)19-6-11(17)20-12-7-4-8-9(5-7)14(12,15-2)21-13(8)18;1-2-9(16)19-5-10(17)20-12-11-7-3-14(12,6-15)4-8(7)13(18)21-11/h8-10,12H,1,4-6H2,2H3;8-9,11-12H,1,3-5H2,2H3;3,7-9,12H,1,4-6H2;2,7-8,11-12H,1,3-5H2.

What are the key properties of [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate?

[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 1193.09 g/mol, XLogP of 1.90, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 161489169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).