1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one

C20H30O2Se2 — CID 85297663

About 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 85297663) has the molecular formula C20H30O2Se2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
• PubChem CID: 85297663
• Molecular Formula: C20H30O2Se2
• Molecular Weight: 460.38 g/mol
• Exact Mass: 462.06
• IUPAC Name: 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
• SMILES: CC12CCC(C([Se][Se]C3C(=O)C4(C)CCC3C4(C)C)C1=O)C2(C)C
• InChI: InChI=1S/C20H30O2Se2/c1-17(2)11-7-9-19(17,5)15(21)13(11)23-24-14-12-8-10-20(6,16(14)22)18(12,3)4/h11-14H,7-10H2,1-6H3
• InChIKey: NZSTXQPMIGEJQU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one (CID 85297663) is 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one is CC12CCC(C([Se][Se]C3C(=O)C4(C)CCC3C4(C)C)C1=O)C2(C)C.

What is the InChIKey of 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one?

The InChIKey is NZSTXQPMIGEJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2Se2/c1-17(2)11-7-9-19(17,5)15(21)13(11)23-24-14-12-8-10-20(6,16(14)22)18(12,3)4/h11-14H,7-10H2,1-6H3.

What are the key properties of 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one?

1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 460.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 85297663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).