2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C25H30F2O11S — CID 88869935

About 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88869935) has the molecular formula C25H30F2O11S and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 88869935
• Molecular Formula: C25H30F2O11S
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.15
• IUPAC Name: 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C25H30F2O11S/c1-2-24(12-4-10-3-11(6-12)7-13(24)5-10)38-16(28)9-35-21(29)17-14-8-15-18(17)22(30)36-19(15)20(14)37-23(31)25(26,27)39(32,33)34/h10-15,17-20H,2-9H2,1H3,(H,32,33,34)
• InChIKey: QJTDOBCDZCRCJN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	1.88
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-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88869935) is 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is QJTDOBCDZCRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O11S/c1-2-24(12-4-10-3-11(6-12)7-13(24)5-10)38-16(28)9-35-21(29)17-14-8-15-18(17)22(30)36-19(15)20(14)37-23(31)25(26,27)39(32,33)34/h10-15,17-20H,2-9H2,1H3,(H,32,33,34).

What are the key properties of 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 576.57 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88869935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).