(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

C31H44O6 — CID 18730249

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 18730249) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
• PubChem CID: 18730249
• Molecular Formula: C31H44O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.31
• IUPAC Name: (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
• SMILES: CC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1CCC(C)(C)C(=O)OC1(C)CC3CC1C1CCCC31)C2C
• InChI: InChI=1S/C31H44O6/c1-15-17-11-22(16(2)32)23(12-17)25(15)26-21(27(33)36-28(26)34)9-10-30(3,4)29(35)37-31(5)14-18-13-24(31)20-8-6-7-19(18)20/h15,17-26H,6-14H2,1-5H3
• InChIKey: XPETXRVUCZSPTH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 18730249) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is CC(=O)C1CC2CC1C(C1C(=O)OC(=O)C1CCC(C)(C)C(=O)OC1(C)CC3CC1C1CCCC31)C2C.

What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The InChIKey is XPETXRVUCZSPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-15-17-11-22(16(2)32)23(12-17)25(15)26-21(27(33)36-28(26)34)9-10-30(3,4)29(35)37-31(5)14-18-13-24(31)20-8-6-7-19(18)20/h15,17-26H,6-14H2,1-5H3.

What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 512.69 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 18730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).