6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C53H70F6O13 — CID 91335702

About 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91335702) has the molecular formula C53H70F6O13 and a molecular weight of 1029.12 g/mol. Its IUPAC name is 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 91335702
• Molecular Formula: C53H70F6O13
• Molecular Weight: 1029.12 g/mol
• Exact Mass: 1028.47
• IUPAC Name: 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(C(=O)O)C1C2.COC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C28H36F6O6.C25H34O7/c1-11-12-6-14(10-26(38,27(29,30)31)28(32,33)34)16(8-12)25(11,4)20-18(22(36)40-23(20)37)19-13-7-15(21(35)39-5)17(9-13)24(19,2)3;1-10-11-6-13(20(26)27)16(8-11)25(10,4)19-17(22(29)32-23(19)30)18-12-7-14(21(28)31-5)15(9-12)24(18,2)3/h11-20,38H,6-10H2,1-5H3;10-19H,6-9H2,1-5H3,(H,26,27)
• InChIKey: JZUBIMQPKIHPCU-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.12
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91335702) is 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(C(=O)O)C1C2.COC(=O)C1CC2CC1C(C)(C)C2C1C(=O)OC(=O)C1C1(C)C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JZUBIMQPKIHPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F6O6.C25H34O7/c1-11-12-6-14(10-26(38,27(29,30)31)28(32,33)34)16(8-12)25(11,4)20-18(22(36)40-23(20)37)19-13-7-15(21(35)39-5)17(9-13)24(19,2)3;1-10-11-6-13(20(26)27)16(8-11)25(10,4)19-17(22(29)32-23(19)30)18-12-7-14(21(28)31-5)15(9-12)24(18,2)3/h11-20,38H,6-10H2,1-5H3;10-19H,6-9H2,1-5H3,(H,26,27).

What are the key properties of 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1029.12 g/mol, XLogP of 8.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-methoxycarbonyl-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methyl 5-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91335702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).