[2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C42H45N3O18 — CID 91406472

About [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 91406472) has the molecular formula C42H45N3O18 and a molecular weight of 879.82 g/mol. Its IUPAC name is [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
• PubChem CID: 91406472
• Molecular Formula: C42H45N3O18
• Molecular Weight: 879.82 g/mol
• Exact Mass: 879.27
• IUPAC Name: [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(=O)OC1C(C#N)CC2CC1OC2=O.[C-]#[N+]C1(OC(=O)COC(=O)C(=C)C)CCC2CC1OC2=O.[C-]#[N+]C12CC(CCC1OC(=O)COC(=O)C(=C)C)C(=O)O2
• InChI: InChI=1S/3C14H15NO6/c1-7(2)13(17)19-6-11(16)21-12-9(5-15)3-8-4-10(12)20-14(8)18;1-8(2)12(17)19-7-11(16)21-14(15-3)5-4-9-6-10(14)20-13(9)18;1-8(2)12(17)19-7-11(16)20-10-5-4-9-6-14(10,15-3)21-13(9)18/h8-10,12H,1,3-4,6H2,2H3;2*9-10H,1,4-7H2,2H3
• InChIKey: UGRGENYLEDLCTG-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 269.21 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.82
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 91406472) is [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C(C#N)CC2CC1OC2=O.[C-]#[N+]C1(OC(=O)COC(=O)C(=C)C)CCC2CC1OC2=O.[C-]#[N+]C12CC(CCC1OC(=O)COC(=O)C(=C)C)C(=O)O2.

What is the InChIKey of [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?

The InChIKey is UGRGENYLEDLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H15NO6/c1-7(2)13(17)19-6-11(16)21-12-9(5-15)3-8-4-10(12)20-14(8)18;1-8(2)12(17)19-7-11(16)21-14(15-3)5-4-9-6-10(14)20-13(9)18;1-8(2)12(17)19-7-11(16)20-10-5-4-9-6-14(10,15-3)21-13(9)18/h8-10,12H,1,3-4,6H2,2H3;2*9-10H,1,4-7H2,2H3.

What are the key properties of [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?

[2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 879.82 g/mol, XLogP of 2.47, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 91406472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).