ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H37BrN2O6 — CID 23978608

About ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978608) has the molecular formula C23H37BrN2O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978608
• Molecular Formula: C23H37BrN2O6
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.18
• IUPAC Name: ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C23H37BrN2O6/c1-4-10-14(3)25-20(28)19-23-13-15(24)18(32-23)16(22(30)31-5-2)17(23)21(29)26(19)11-8-6-7-9-12-27/h14-19,27H,4-13H2,1-3H3,(H,25,28)/t14?,15?,16-,17+,18-,19?,23?/m1/s1
• InChIKey: BTNTYMSSALPUEI-PPXDTYBQSA-N
• XLogP: 2.15
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978608) is ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br.

What is the InChIKey of ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BTNTYMSSALPUEI-PPXDTYBQSA-N. The full InChI is InChI=1S/C23H37BrN2O6/c1-4-10-14(3)25-20(28)19-23-13-15(24)18(32-23)16(22(30)31-5-2)17(23)21(29)26(19)11-8-6-7-9-12-27/h14-19,27H,4-13H2,1-3H3,(H,25,28)/t14?,15?,16-,17+,18-,19?,23?/m1/s1.

What are the key properties of ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).