4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C34H38F4IO11S- — CID 171598022

About 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 171598022) has the molecular formula C34H38F4IO11S- and a molecular weight of 857.63 g/mol. Its IUPAC name is 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 171598022
• Molecular Formula: C34H38F4IO11S-
• Molecular Weight: 857.63 g/mol
• Exact Mass: 857.11
• IUPAC Name: 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: CC(C)C(Oc1cc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C34H39F4IO11S/c1-14(2)32(50-26-18-8-15-7-16(10-18)11-19(26)9-15)47-23-12-17(3-4-22(23)39)29(40)48-27-20-13-21-25(31(42)49-28(21)27)24(20)30(41)46-6-5-33(35,36)34(37,38)51(43,44)45/h3-4,12,14-16,18-21,24-28,32H,5-11,13H2,1-2H3,(H,43,44,45)/p-1
• InChIKey: NYPXQNQWVOXEDN-UHFFFAOYSA-M
• XLogP: 5.53
• TPSA: 154.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 171598022) is 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is CC(C)C(Oc1cc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])ccc1I)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is NYPXQNQWVOXEDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39F4IO11S/c1-14(2)32(50-26-18-8-15-7-16(10-18)11-19(26)9-15)47-23-12-17(3-4-22(23)39)29(40)48-27-20-13-21-25(31(42)49-28(21)27)24(20)30(41)46-6-5-33(35,36)34(37,38)51(43,44)45/h3-4,12,14-16,18-21,24-28,32H,5-11,13H2,1-2H3,(H,43,44,45)/p-1.

What are the key properties of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 857.63 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-iodobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 171598022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).