tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C98H155F15O18 — CID 158290126

About tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 158290126) has the molecular formula C98H155F15O18 and a molecular weight of 1906.27 g/mol. Its IUPAC name is tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 158290126
• Molecular Formula: C98H155F15O18
• Molecular Weight: 1906.27 g/mol
• Exact Mass: 1905.10
• IUPAC Name: tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C(C)C1CC2CC(C(=O)OC(C)(C)C)C1C2)C1CC2CC(C(=O)O)C1C2.CC(CC(O)C(F)(F)F)C(C)CC(C(=O)OC(C)(C)C)C(F)(F)F.CC(CCC(=O)OC(C)(C)C)C(C)CCC(C)(O)C(F)(F)F.CC(CCC(C)(O)C(F)(F)F)C(C)C(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CC(CCC(O)C(F)(F)F)C(C)C(C)c1ccc(OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H38O4.C22H33F3O4.C21H31F3O4.C16H29F3O3.C15H24F6O3/c1-12(16-6-14-8-18(16)20(10-14)22(25)26)13(2)17-7-15-9-19(17)21(11-15)23(27)28-24(3,4)5;1-14(12-13-21(7,27)22(23,24)25)15(2)16(3)17-8-10-18(11-9-17)28-19(26)29-20(4,5)6;1-13(7-12-18(25)21(22,23)24)14(2)15(3)16-8-10-17(11-9-16)27-19(26)28-20(4,5)6;1-11(7-8-13(20)22-14(3,4)5)12(2)9-10-15(6,21)16(17,18)19;1-8(9(2)7-11(22)15(19,20)21)6-10(14(16,17)18)12(23)24-13(3,4)5/h12-21H,6-11H2,1-5H3,(H,25,26);8-11,14-16,27H,12-13H2,1-7H3;8-11,13-15,18,25H,7,12H2,1-6H3;11-12,21H,7-10H2,1-6H3;8-11,22H,6-7H2,1-5H3
• InChIKey: GLGCJXPSIZZHFF-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 268.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.27
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 158290126) is tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C(C)C1CC2CC(C(=O)OC(C)(C)C)C1C2)C1CC2CC(C(=O)O)C1C2.CC(CC(O)C(F)(F)F)C(C)CC(C(=O)OC(C)(C)C)C(F)(F)F.CC(CCC(=O)OC(C)(C)C)C(C)CCC(C)(O)C(F)(F)F.CC(CCC(C)(O)C(F)(F)F)C(C)C(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CC(CCC(O)C(F)(F)F)C(C)C(C)c1ccc(OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is GLGCJXPSIZZHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C22H33F3O4.C21H31F3O4.C16H29F3O3.C15H24F6O3/c1-12(16-6-14-8-18(16)20(10-14)22(25)26)13(2)17-7-15-9-19(17)21(11-15)23(27)28-24(3,4)5;1-14(12-13-21(7,27)22(23,24)25)15(2)16(3)17-8-10-18(11-9-17)28-19(26)29-20(4,5)6;1-13(7-12-18(25)21(22,23)24)14(2)15(3)16-8-10-17(11-9-16)27-19(26)28-20(4,5)6;1-11(7-8-13(20)22-14(3,4)5)12(2)9-10-15(6,21)16(17,18)19;1-8(9(2)7-11(22)15(19,20)21)6-10(14(16,17)18)12(23)24-13(3,4)5/h12-21H,6-11H2,1-5H3,(H,25,26);8-11,14-16,27H,12-13H2,1-7H3;8-11,13-15,18,25H,7,12H2,1-6H3;11-12,21H,7-10H2,1-6H3;8-11,22H,6-7H2,1-5H3.

What are the key properties of tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1906.27 g/mol, XLogP of 26.51, 32 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4-dimethyloctan-2-yl)phenyl] carbonate;tert-butyl 8,8,8-trifluoro-7-hydroxy-4,5-dimethyl-2-(trifluoromethyl)octanoate;tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate;tert-butyl [4-(8,8,8-trifluoro-7-hydroxy-3,4,7-trimethyloctan-2-yl)phenyl] carbonate;6-[3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]butan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 158290126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).