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

C24H28F2O11S — CID 58091889

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

2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58091889) has the molecular formula C24H28F2O11S and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 58091889
• Molecular Formula: C24H28F2O11S
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C24H28F2O11S/c25-24(26,38(31,32)33)9-35-15(27)8-34-20(28)16-13-4-14-17(16)21(29)36-18(14)19(13)37-22(30)23-5-10-1-11(6-23)3-12(2-10)7-23/h10-14,16-19H,1-9H2,(H,31,32,33)
• InChIKey: LAPSYXOCTKIUOF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid (CID 58091889) is 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid.

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

The canonical SMILES for 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid is O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OCC(F)(F)S(=O)(=O)O.

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

The InChIKey is LAPSYXOCTKIUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O11S/c25-24(26,38(31,32)33)9-35-15(27)8-34-20(28)16-13-4-14-17(16)21(29)36-18(14)19(13)37-22(30)23-5-10-1-11(6-23)3-12(2-10)7-23/h10-14,16-19H,1-9H2,(H,31,32,33).

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

2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 562.54 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58091889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).