[3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

C26H32Br2O4 — CID 4861464

About [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

[3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861464) has the molecular formula C26H32Br2O4 and a molecular weight of 568.35 g/mol. Its IUPAC name is [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• PubChem CID: 4861464
• Molecular Formula: C26H32Br2O4
• Molecular Weight: 568.35 g/mol
• Exact Mass: 566.07
• IUPAC Name: [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
• SMILES: CC12CCC(C(=O)Oc3cccc(OC(=O)C45CCC(C)(C4Br)C5(C)C)c3)(C1Br)C2(C)C
• InChI: InChI=1S/C26H32Br2O4/c1-21(2)23(5)10-12-25(21,17(23)27)19(29)31-15-8-7-9-16(14-15)32-20(30)26-13-11-24(6,18(26)28)22(26,3)4/h7-9,14,17-18H,10-13H2,1-6H3
• InChIKey: UQRIKZUEUWQUAI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The IUPAC name of [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861464) is [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

What is the SMILES notation for [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The canonical SMILES for [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is CC12CCC(C(=O)Oc3cccc(OC(=O)C45CCC(C)(C4Br)C5(C)C)c3)(C1Br)C2(C)C.

What is the InChIKey of [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

The InChIKey is UQRIKZUEUWQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Br2O4/c1-21(2)23(5)10-12-25(21,17(23)27)19(29)31-15-8-7-9-16(14-15)32-20(30)26-13-11-24(6,18(26)28)22(26,3)4/h7-9,14,17-18H,10-13H2,1-6H3.

What are the key properties of [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?

[3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 568.35 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).