2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate

C26H35F2NO11S2 — CID 122661215

About 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate

2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate (PubChem CID 122661215) has the molecular formula C26H35F2NO11S2 and a molecular weight of 639.69 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate
• PubChem CID: 122661215
• Molecular Formula: C26H35F2NO11S2
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.16
• IUPAC Name: 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate
• SMILES: CCC(C)(C)OC(=O)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
• InChI: InChI=1S/C26H35F2NO11S2/c1-4-23(2,3)38-21(31)24-8-13-5-14(9-24)11-25(10-13,12-24)39-22(32)26(27,28)41(33,34)29-42(35,36)40-18-15-6-16-17(7-15)20(30)37-19(16)18/h13-19,29H,4-12H2,1-3H3
• InChIKey: NVQWUYVKYHIGBT-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 168.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate?

The IUPAC name of 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate (CID 122661215) is 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate.

What is the SMILES notation for 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate?

The canonical SMILES for 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate is CCC(C)(C)OC(=O)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.

What is the InChIKey of 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate?

The InChIKey is NVQWUYVKYHIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO11S2/c1-4-23(2,3)38-21(31)24-8-13-5-14(9-24)11-25(10-13,12-24)39-22(32)26(27,28)41(33,34)29-42(35,36)40-18-15-6-16-17(7-15)20(30)37-19(16)18/h13-19,29H,4-12H2,1-3H3.

What are the key properties of 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate?

2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate has a molecular weight of 639.69 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 122661215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).