2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate

C35H55NO8 — CID 138698654

About 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate

2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate (PubChem CID 138698654) has the molecular formula C35H55NO8 and a molecular weight of 617.82 g/mol. Its IUPAC name is 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate
• PubChem CID: 138698654
• Molecular Formula: C35H55NO8
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.39
• IUPAC Name: 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCC(C(C)(C)OCC(C)(CC)C(=O)OCCOC2C3CC4C2OC(=O)C4(C#N)C3)CC1
• InChI: InChI=1S/C35H55NO8/c1-10-31(3,4)28(37)44-33(7,8)24-14-12-23(13-15-24)32(5,6)42-21-34(9,11-2)29(38)41-17-16-40-26-22-18-25-27(26)43-30(39)35(25,19-22)20-36/h22-27H,10-19,21H2,1-9H3
• InChIKey: DDIRQEFZSLMUBC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 121.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate?

The IUPAC name of 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate (CID 138698654) is 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate.

What is the SMILES notation for 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate?

The canonical SMILES for 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCC(C(C)(C)OCC(C)(CC)C(=O)OCCOC2C3CC4C2OC(=O)C4(C#N)C3)CC1.

What is the InChIKey of 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate?

The InChIKey is DDIRQEFZSLMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO8/c1-10-31(3,4)28(37)44-33(7,8)24-14-12-23(13-15-24)32(5,6)42-21-34(9,11-2)29(38)41-17-16-40-26-22-18-25-27(26)43-30(39)35(25,19-22)20-36/h22-27H,10-19,21H2,1-9H3.

What are the key properties of 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate?

2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate has a molecular weight of 617.82 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate is sourced from PubChem (CID 138698654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).