tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate

C32H42F14O6 — CID 23520736

About tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate

tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 23520736) has the molecular formula C32H42F14O6 and a molecular weight of 788.65 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate
• PubChem CID: 23520736
• Molecular Formula: C32H42F14O6
• Molecular Weight: 788.65 g/mol
• Exact Mass: 788.28
• IUPAC Name: tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate
• SMILES: CC1C(CC(C(=O)OC(C)(C)C)(C2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C)C(F)(F)F)C2CC1C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2
• InChI: InChI=1S/C32H42F14O6/c1-12-18-7-14(8-19(18)22(47)27(33,34)28(50,51)32(44,45)46)20(12)11-25(29(35,36)37,23(48)52-24(3,4)5)21-13(2)17-9-15(21)6-16(17)10-26(49,30(38,39)40)31(41,42)43/h12-22,47,49-51H,6-11H2,1-5H3
• InChIKey: UDDAKUGZXLGCRZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.65
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The IUPAC name of tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate (CID 23520736) is tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate.

What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate is CC1C(CC(C(=O)OC(C)(C)C)(C2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C)C(F)(F)F)C2CC1C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2.

What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The InChIKey is UDDAKUGZXLGCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F14O6/c1-12-18-7-14(8-19(18)22(47)27(33,34)28(50,51)32(44,45)46)20(12)11-25(29(35,36)37,23(48)52-24(3,4)5)21-13(2)17-9-15(21)6-16(17)10-26(49,30(38,39)40)31(41,42)43/h12-22,47,49-51H,6-11H2,1-5H3.

What are the key properties of tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate?

tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 788.65 g/mol, XLogP of 7.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 23520736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).