pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C201H310N6O46 — CID 161438564

About pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 161438564) has the molecular formula C201H310N6O46 and a molecular weight of 3546.69 g/mol. Its IUPAC name is pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 161438564
• Molecular Formula: C201H310N6O46
• Molecular Weight: 3546.69 g/mol
• Exact Mass: 3544.21
• IUPAC Name: pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C17H21NO6.C17H28O2.5C15H19NO4.C14H24O4.4C14H26O2.C12H22O2.C10H16O4/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;5*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-13(2,3)12(16)17-10-11(15)18-14(4)8-6-7-9-14;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;3*1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;5*8-11H,4-6H2,1-3H3;5-10H2,1-4H3;11H,6-10H2,1-5H3;3*5-11H2,1-4H3;5-9H2,1-4H3;7H,4-6H2,1-3H3
• InChIKey: VYYUYYPWCWFPCM-UHFFFAOYSA-N
• XLogP: 38.17
• TPSA: 747.64 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 50
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3546.69
LogP ≤ 5	38.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 161438564) is pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is VYYUYYPWCWFPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6.C17H28O2.5C15H19NO4.C14H24O4.4C14H26O2.C12H22O2.C10H16O4/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;5*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-5-13(2,3)12(16)17-10-11(15)18-14(4)8-6-7-9-14;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;3*1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;5*8-11H,4-6H2,1-3H3;5-10H2,1-4H3;11H,6-10H2,1-5H3;3*5-11H2,1-4H3;5-9H2,1-4H3;7H,4-6H2,1-3H3.

What are the key properties of pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 3546.69 g/mol, XLogP of 38.17, 50 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;tris((1-ethylcyclohexyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161438564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).