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

C56H99NO11 — CID 158071519

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

[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 158071519) has the molecular formula C56H99NO11 and a molecular weight of 962.40 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 158071519
• Molecular Formula: C56H99NO11
• Molecular Weight: 962.40 g/mol
• Exact Mass: 961.72
• IUPAC Name: [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.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.C17H28O2.C16H26O3.6CH4/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;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;;;;;;/h9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;6*1H4
• InChIKey: FLWKUMIECUPORU-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 175.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.40
LogP ≤ 5	12.40
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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 158071519) is [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is FLWKUMIECUPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6.C17H28O2.C16H26O3.6CH4/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;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;;;;;;/h9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 962.40 g/mol, XLogP of 12.40, 11 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;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).