5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate

C37H52F6O9 — CID 21020789

About 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate

5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate (PubChem CID 21020789) has the molecular formula C37H52F6O9 and a molecular weight of 754.80 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
• PubChem CID: 21020789
• Molecular Formula: C37H52F6O9
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.35
• IUPAC Name: 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
• SMILES: CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OCO)C1C2CCC(C2)C1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H52F6O9/c1-17-21-11-22(13-35(49,36(38,39)40)37(41,42)43)23(12-21)25(17)26-24(28(45)51-29(26)46)14-33(6,30(47)52-32(3,4)5)15-34(7,31(48)50-16-44)27-18(2)19-8-9-20(27)10-19/h17-27,44,49H,8-16H2,1-7H3
• InChIKey: BKNYBCDSXBWYAN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?

The IUPAC name of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate (CID 21020789) is 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

What is the SMILES notation for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?

The canonical SMILES for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OCO)C1C2CCC(C2)C1C)C(=O)OC(C)(C)C.

What is the InChIKey of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?

The InChIKey is BKNYBCDSXBWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F6O9/c1-17-21-11-22(13-35(49,36(38,39)40)37(41,42)43)23(12-21)25(17)26-24(28(45)51-29(26)46)14-33(6,30(47)52-32(3,4)5)15-34(7,31(48)50-16-44)27-18(2)19-8-9-20(27)10-19/h17-27,44,49H,8-16H2,1-7H3.

What are the key properties of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?

5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate has a molecular weight of 754.80 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate is sourced from PubChem (CID 21020789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).