[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H14BrF3O7 — CID 124580824

About [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 124580824) has the molecular formula C19H14BrF3O7 and a molecular weight of 491.21 g/mol. Its IUPAC name is [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 124580824
• Molecular Formula: C19H14BrF3O7
• Molecular Weight: 491.21 g/mol
• Exact Mass: 489.99
• IUPAC Name: [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br)c1ccc(OC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C19H14BrF3O7/c20-14-9-5-10-13(17(26)30-15(10)14)12(9)16(25)28-6-11(24)7-1-3-8(4-2-7)29-18(27)19(21,22)23/h1-4,9-10,12-15H,5-6H2/t9-,10-,12-,13+,14-,15+/m1/s1
• InChIKey: UQNNGLRPISJFMT-DKJTXKKOSA-N
• XLogP: 2.45
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.21
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 124580824) is [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br)c1ccc(OC(=O)C(F)(F)F)cc1.

What is the InChIKey of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is UQNNGLRPISJFMT-DKJTXKKOSA-N. The full InChI is InChI=1S/C19H14BrF3O7/c20-14-9-5-10-13(17(26)30-15(10)14)12(9)16(25)28-6-11(24)7-1-3-8(4-2-7)29-18(27)19(21,22)23/h1-4,9-10,12-15H,5-6H2/t9-,10-,12-,13+,14-,15+/m1/s1.

What are the key properties of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 491.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 124580824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).