2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C59H72N2O19 — CID 162213910

About 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 162213910) has the molecular formula C59H72N2O19 and a molecular weight of 1113.22 g/mol. Its IUPAC name is 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
• PubChem CID: 162213910
• Molecular Formula: C59H72N2O19
• Molecular Weight: 1113.22 g/mol
• Exact Mass: 1112.47
• IUPAC Name: 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
• SMILES: CC1(C)C2CC3C(=O)OC1C3C2.CC1(C)C2CC3C(=O)OC1C3O2.CC1C2CC3(C#N)C(=O)OC1C3O2.CC1C2CC3C1OC(=O)C3(C#N)C2.COC(=O)C1C2CC3C(OC(=O)C31)C2C.COC(=O)C1C2OC3C(OC(=O)C31)C2C
• InChI: InChI=1S/C11H14O4.C10H11NO2.C10H12O5.C10H14O2.C9H9NO3.C9H12O3/c1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-5-6-2-7-8(5)13-9(12)10(7,3-6)4-11;1-3-6-4(9(11)13-2)5-8(14-6)7(3)15-10(5)12;1-10(2)5-3-6-7(4-5)9(11)12-8(6)10;1-4-5-2-9(3-10)7(12-5)6(4)13-8(9)11;1-9(2)5-3-4-6(11-5)7(9)12-8(4)10/h4-9H,3H2,1-2H3;5-8H,2-3H2,1H3;3-8H,1-2H3;5-8H,3-4H2,1-2H3;4-7H,2H2,1H3;4-7H,3H2,1-2H3
• InChIKey: ZTFINEQJXRHDCP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 285.67 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.22
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?

The IUPAC name of 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 162213910) is 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

What is the SMILES notation for 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?

The canonical SMILES for 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CC1(C)C2CC3C(=O)OC1C3C2.CC1(C)C2CC3C(=O)OC1C3O2.CC1C2CC3(C#N)C(=O)OC1C3O2.CC1C2CC3C1OC(=O)C3(C#N)C2.COC(=O)C1C2CC3C(OC(=O)C31)C2C.COC(=O)C1C2OC3C(OC(=O)C31)C2C.

What is the InChIKey of 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?

The InChIKey is ZTFINEQJXRHDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H11NO2.C10H12O5.C10H14O2.C9H9NO3.C9H12O3/c1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-5-6-2-7-8(5)13-9(12)10(7,3-6)4-11;1-3-6-4(9(11)13-2)5-8(14-6)7(3)15-10(5)12;1-10(2)5-3-6-7(4-5)9(11)12-8(6)10;1-4-5-2-9(3-10)7(12-5)6(4)13-8(9)11;1-9(2)5-3-4-6(11-5)7(9)12-8(4)10/h4-9H,3H2,1-2H3;5-8H,2-3H2,1H3;3-8H,1-2H3;5-8H,3-4H2,1-2H3;4-7H,2H2,1H3;4-7H,3H2,1-2H3.

What are the key properties of 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?

2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 1113.22 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 162213910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).