tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate

C37H55F9O7 — CID 23399660

About tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate

tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate (PubChem CID 23399660) has the molecular formula C37H55F9O7 and a molecular weight of 782.82 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
• PubChem CID: 23399660
• Molecular Formula: C37H55F9O7
• Molecular Weight: 782.82 g/mol
• Exact Mass: 782.38
• IUPAC Name: tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
• SMILES: CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C)(C1CCCOC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C37H55F9O7/c1-19-13-22-20-14-21(16-33(9,49)36(41,42)43)23(15-20)27(22)51-25(19)18-34(37(44,45)46,29(48)53-31(5,6)7)24-11-10-12-50-26(24)17-32(8,35(38,39)40)28(47)52-30(2,3)4/h19-27,49H,10-18H2,1-9H3
• InChIKey: DQUTWLSFANDUER-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate (CID 23399660) is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate.

What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate is CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C)(C1CCCOC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The InChIKey is DQUTWLSFANDUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55F9O7/c1-19-13-22-20-14-21(16-33(9,49)36(41,42)43)23(15-20)27(22)51-25(19)18-34(37(44,45)46,29(48)53-31(5,6)7)24-11-10-12-50-26(24)17-32(8,35(38,39)40)28(47)52-30(2,3)4/h19-27,49H,10-18H2,1-9H3.

What are the key properties of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate has a molecular weight of 782.82 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate is sourced from PubChem (CID 23399660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).