[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane

C54H99NO11 — CID 161446687

About [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane

[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane (PubChem CID 161446687) has the molecular formula C54H99NO11 and a molecular weight of 938.38 g/mol. Its IUPAC name is [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane.

Molecular Properties

• Compound Name: [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane
• PubChem CID: 161446687
• Molecular Formula: C54H99NO11
• Molecular Weight: 938.38 g/mol
• Exact Mass: 937.72
• IUPAC Name: [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
• InChI: InChI=1S/C17H21NO6.C16H26O3.C15H28O2.6CH4/c1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;;;;;;/h9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;12H,6-11H2,1-5H3;6*1H4
• InChIKey: VZZIPXHZNJTLOC-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 175.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.38
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The IUPAC name of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane (CID 161446687) is [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane.

What is the SMILES notation for [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The canonical SMILES for [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane is C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.

What is the InChIKey of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

The InChIKey is VZZIPXHZNJTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6.C16H26O3.C15H28O2.6CH4/c1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;;;;;;/h9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;12H,6-11H2,1-5H3;6*1H4.

What are the key properties of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane?

[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane has a molecular weight of 938.38 g/mol, XLogP of 12.54, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane is sourced from PubChem (CID 161446687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).