(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H26F2O9S — CID 58264683

About (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264683) has the molecular formula C22H26F2O9S and a molecular weight of 504.50 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264683
• Molecular Formula: C22H26F2O9S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.13
• IUPAC Name: (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)SOOO)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C22H26F2O9S/c1-21(10-3-8-2-9(5-10)6-11(21)4-8)31-19(26)15-13-7-12-14(15)18(25)29-16(12)17(13)30-20(27)22(23,24)34-33-32-28/h8-17,28H,2-7H2,1H3
• InChIKey: WIIPBLKBIPHJOO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.13
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264683) is (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)SOOO)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is WIIPBLKBIPHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O9S/c1-21(10-3-8-2-9(5-10)6-11(21)4-8)31-19(26)15-13-7-12-14(15)18(25)29-16(12)17(13)30-20(27)22(23,24)34-33-32-28/h8-17,28H,2-7H2,1H3.

What are the key properties of (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).