2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C25H27F5O11S — CID 58091853

About 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58091853) has the molecular formula C25H27F5O11S and a molecular weight of 630.54 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-1,1,3,3,3-pentafluoropropane-1-sulfonic 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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• PubChem CID: 58091853
• Molecular Formula: C25H27F5O11S
• Molecular Weight: 630.54 g/mol
• Exact Mass: 630.12
• IUPAC Name: 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• SMILES: O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C25H27F5O11S/c26-24(27,28)21(25(29,30)42(35,36)37)39-14(31)8-38-19(32)15-12-4-13-16(15)20(33)40-17(13)18(12)41-22(34)23-5-9-1-10(6-23)3-11(2-9)7-23/h9-13,15-18,21H,1-8H2,(H,35,36,37)
• InChIKey: DNZYFAJAJXOLQR-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	2.42
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-1,1,3,3,3-pentafluoropropane-1-sulfonic 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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58091853) is 2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic 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-1,1,3,3,3-pentafluoropropane-1-sulfonic 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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The InChIKey is DNZYFAJAJXOLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O11S/c26-24(27,28)21(25(29,30)42(35,36)37)39-14(31)8-38-19(32)15-12-4-13-16(15)20(33)40-17(13)18(12)41-22(34)23-5-9-1-10(6-23)3-11(2-9)7-23/h9-13,15-18,21H,1-8H2,(H,35,36,37).

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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

2-[2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 630.54 g/mol, XLogP of 2.42, 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-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58091853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).