2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate

C87H110F15O31S5-5 — CID 158707349

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate (PubChem CID 158707349) has the molecular formula C87H110F15O31S5-5 and a molecular weight of 2097.11 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
• PubChem CID: 158707349
• Molecular Formula: C87H110F15O31S5-5
• Molecular Weight: 2097.11 g/mol
• Exact Mass: 2095.54
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
• SMILES: CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C24H29F3O9S.C17H23F3O5S.C16H23F3O5S.C15H21F3O6S.C15H19F3O6S/c1-22(24(25,26)27,9-37(31,32)33)36-20(29)16-14-5-13-15(16)19(28)34-17(13)18(14)35-21(30)23-6-10-2-11(7-23)4-12(3-10)8-23;1-16(17(18,19)20,7-26(22,23)24)25-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14;1-14(16(17,18)19,9-25(21,22)23)24-13(20)8-15-5-10-2-11(6-15)4-12(3-10)7-15;2*1-13(15(16,17)18,7-25(21,22)23)24-12(20)14-4-8-2-9(5-14)11(19)10(3-8)6-14/h10-18H,2-9H2,1H3,(H,31,32,33);8-14H,2-7H2,1H3,(H,22,23,24);10-12H,2-9H2,1H3,(H,21,22,23);8-11,19H,2-7H2,1H3,(H,21,22,23);8-10H,2-7H2,1H3,(H,21,22,23)/p-5
• InChIKey: IIGXMQWXETVJCN-UHFFFAOYSA-I
• XLogP: 11.42
• TPSA: 507.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.11
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate (CID 158707349) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate is CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate?

The InChIKey is IIGXMQWXETVJCN-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H29F3O9S.C17H23F3O5S.C16H23F3O5S.C15H21F3O6S.C15H19F3O6S/c1-22(24(25,26)27,9-37(31,32)33)36-20(29)16-14-5-13-15(16)19(28)34-17(13)18(14)35-21(30)23-6-10-2-11(7-23)4-12(3-10)8-23;1-16(17(18,19)20,7-26(22,23)24)25-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14;1-14(16(17,18)19,9-25(21,22)23)24-13(20)8-15-5-10-2-11(6-15)4-12(3-10)7-15;2*1-13(15(16,17)18,7-25(21,22)23)24-12(20)14-4-8-2-9(5-14)11(19)10(3-8)6-14/h10-18H,2-9H2,1H3,(H,31,32,33);8-14H,2-7H2,1H3,(H,22,23,24);10-12H,2-9H2,1H3,(H,21,22,23);8-11,19H,2-7H2,1H3,(H,21,22,23);8-10H,2-7H2,1H3,(H,21,22,23)/p-5.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate has a molecular weight of 2097.11 g/mol, XLogP of 11.42, 23 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 158707349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).