(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C95H138O26 — CID 159614983

About (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 159614983) has the molecular formula C95H138O26 and a molecular weight of 1696.12 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
• PubChem CID: 159614983
• Molecular Formula: C95H138O26
• Molecular Weight: 1696.12 g/mol
• Exact Mass: 1694.95
• IUPAC Name: (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1(C)C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C.CCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
• InChI: InChI=1S/C21H30O6.4C15H22O4.C14H20O4/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-5-14(2,3)13(17)19-11-10-8-6-15(11,4)7-9(8)12(16)18-10;1-5-14(2,3)13(17)19-15(4)8-6-9-10(7-8)12(16)18-11(9)15;1-5-14(2,3)13(17)18-11-8-6-9-10(7-8)15(11,4)19-12(9)16;1-5-15(3,4)14(17)19-11-8-6-9-10(7(8)2)13(16)18-12(9)11;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10/h13-15H,4-12H2,1-3H3;3*8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3
• InChIKey: MNEDITRHQDEXRH-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 341.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.12
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 159614983) is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

What is the SMILES notation for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The canonical SMILES for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC1(C)C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C.CCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.

What is the InChIKey of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

The InChIKey is MNEDITRHQDEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6.4C15H22O4.C14H20O4/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-5-14(2,3)13(17)19-11-10-8-6-15(11,4)7-9(8)12(16)18-10;1-5-14(2,3)13(17)19-15(4)8-6-9-10(7-8)12(16)18-11(9)15;1-5-14(2,3)13(17)18-11-8-6-9-10(7-8)15(11,4)19-12(9)16;1-5-15(3,4)14(17)19-11-8-6-9-10(7(8)2)13(16)18-12(9)11;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10/h13-15H,4-12H2,1-3H3;3*8-11H,5-7H2,1-4H3;7-12H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3.

What are the key properties of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 1696.12 g/mol, XLogP of 14.16, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 159614983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).