(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C185H305NO37 — CID 157344162

About (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 157344162) has the molecular formula C185H305NO37 and a molecular weight of 3135.44 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• PubChem CID: 157344162
• Molecular Formula: C185H305NO37
• Molecular Weight: 3135.44 g/mol
• Exact Mass: 3133.20
• IUPAC Name: (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/2C17H28O2.C16H26O4.C16H26O2.C15H19NO4.C15H28O2.2C14H20O4.3C13H24O2.C12H22O2.C10H16O5/c2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;3*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7/h2*11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;2*7-11H,4-6H2,1-3H3;3*5-10H2,1-4H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3
• InChIKey: BGTIAPKJDRBKFZ-UHFFFAOYSA-N
• XLogP: 40.15
• TPSA: 520.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 44
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3135.44
LogP ≤ 5	40.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 157344162) is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

What is the SMILES notation for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The canonical SMILES for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

The InChIKey is BGTIAPKJDRBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O2.C16H26O4.C16H26O2.C15H19NO4.C15H28O2.2C14H20O4.3C13H24O2.C12H22O2.C10H16O5/c2*1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;2*1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;3*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7/h2*11-14H,5-10H2,1-4H3;11,18-19H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;2*7-11H,4-6H2,1-3H3;3*5-10H2,1-4H3;10H,4-9H2,1-3H3;7H,4-6H2,1-3H3.

What are the key properties of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 3135.44 g/mol, XLogP of 40.15, 44 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157344162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).