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

C23H28F2O9S — CID 130308185

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

2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 130308185) has the molecular formula C23H28F2O9S and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 130308185
• Molecular Formula: C23H28F2O9S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CCC1(OC(=O)C2C3C(=O)OC4C3C[C@@H]2C4OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C23H28F2O9S/c1-2-22(11-4-9-3-10(6-11)7-12(22)5-9)34-20(27)16-14-8-13-15(16)19(26)32-17(13)18(14)33-21(28)23(24,25)35(29,30)31/h9-18H,2-8H2,1H3,(H,29,30,31)/t9?,10?,11?,12?,13?,14-,15?,16?,17?,18?,22?/m0/s1
• InChIKey: YZKMQWDGSNQRGT-YQSUNRBZSA-N
• XLogP: 2.33
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 130308185) is 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-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-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)C2C3C(=O)OC4C3C[C@@H]2C4OC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.

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

The InChIKey is YZKMQWDGSNQRGT-YQSUNRBZSA-N. The full InChI is InChI=1S/C23H28F2O9S/c1-2-22(11-4-9-3-10(6-11)7-12(22)5-9)34-20(27)16-14-8-13-15(16)19(26)32-17(13)18(14)33-21(28)23(24,25)35(29,30)31/h9-18H,2-8H2,1H3,(H,29,30,31)/t9?,10?,11?,12?,13?,14-,15?,16?,17?,18?,22?/m0/s1.

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

2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 518.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 130308185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).