[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate

C25H38N2O9 — CID 89121031

About [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate

[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 89121031) has the molecular formula C25H38N2O9 and a molecular weight of 510.58 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 89121031
• Molecular Formula: C25H38N2O9
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.26
• IUPAC Name: [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CO2)C1
• InChI: InChI=1S/C25H38N2O9/c1-7-20(28)33-12-19(13-34-21(29)16(2)3)36-23(31)27-17-8-24(4,5)14-25(6,9-17)15-26-22(30)35-11-18-10-32-18/h7,17-19H,1-2,8-15H2,3-6H3,(H,26,30)(H,27,31)
• InChIKey: CZZLOSGYNBJWGX-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 141.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate (CID 89121031) is [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CO2)C1.

What is the InChIKey of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?

The InChIKey is CZZLOSGYNBJWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O9/c1-7-20(28)33-12-19(13-34-21(29)16(2)3)36-23(31)27-17-8-24(4,5)14-25(6,9-17)15-26-22(30)35-11-18-10-32-18/h7,17-19H,1-2,8-15H2,3-6H3,(H,26,30)(H,27,31).

What are the key properties of [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate?

[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 510.58 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89121031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).