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

C27H35F2NO9S — CID 153487963

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

2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153487963) has the molecular formula C27H35F2NO9S and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 153487963
• Molecular Formula: C27H35F2NO9S
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(C)(C)C(=O)N1C(=O)C2C3CC(C(OC(=O)C45CC6CC(CC(C6)C4)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C27H35F2NO9S/c1-25(2,3)23(33)30-19-15-7-16(18(17(15)21(30)31)22(32)38-11-27(28,29)40(35,36)37)20(19)39-24(34)26-8-12-4-13(9-26)6-14(5-12)10-26/h12-20H,4-11H2,1-3H3,(H,35,36,37)
• InChIKey: PWIVOZPHKLSEST-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153487963) is 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

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

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)(C)C(=O)N1C(=O)C2C3CC(C(OC(=O)C45CC6CC(CC(C6)C4)C5)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.

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

The InChIKey is PWIVOZPHKLSEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO9S/c1-25(2,3)23(33)30-19-15-7-16(18(17(15)21(30)31)22(32)38-11-27(28,29)40(35,36)37)20(19)39-24(34)26-8-12-4-13(9-26)6-14(5-12)10-26/h12-20H,4-11H2,1-3H3,(H,35,36,37).

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

2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 587.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-4-(2,2-dimethylpropanoyl)-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153487963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).