2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C31H41F2NO9S — CID 153488151

About 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488151) has the molecular formula C31H41F2NO9S and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 153488151
• Molecular Formula: C31H41F2NO9S
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(OC1C2CC3C(C(=O)N(C(=O)C45CC6CC(CC(C6)C4)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O)C1CCCCCCC1
• InChI: InChI=1S/C31H41F2NO9S/c32-31(33,44(39,40)41)15-42-28(37)23-21-11-20-22(23)26(35)34(29(38)30-12-16-8-17(13-30)10-18(9-16)14-30)24(20)25(21)43-27(36)19-6-4-2-1-3-5-7-19/h16-25H,1-15H2,(H,39,40,41)
• InChIKey: DIGFCQLOBFEIRT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488151) is 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OC1C2CC3C(C(=O)N(C(=O)C45CC6CC(CC(C6)C4)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O)C1CCCCCCC1.

What is the InChIKey of 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is DIGFCQLOBFEIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2NO9S/c32-31(33,44(39,40)41)15-42-28(37)23-21-11-20-22(23)26(35)34(29(38)30-12-16-8-17(13-30)10-18(9-16)14-30)24(20)25(21)43-27(36)19-6-4-2-1-3-5-7-19/h16-25H,1-15H2,(H,39,40,41).

What are the key properties of 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 641.73 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(adamantane-1-carbonyl)-2-(cyclooctanecarbonyloxy)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).