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]oxolan-2-yl]methyl]propanoate

C36H53F9O7 — CID 23399661

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]oxolan-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]oxolan-2-yl]methyl]propanoate (PubChem CID 23399661) has the molecular formula C36H53F9O7 and a molecular weight of 768.79 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]oxolan-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]oxolan-2-yl]methyl]propanoate
• PubChem CID: 23399661
• Molecular Formula: C36H53F9O7
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.36
• 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]oxolan-2-yl]methyl]propanoate
• SMILES: CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C)(C1CCOC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C36H53F9O7/c1-18-12-21-19-13-20(15-32(9,48)35(40,41)42)22(14-19)26(21)50-24(18)17-33(36(43,44)45,28(47)52-30(5,6)7)23-10-11-49-25(23)16-31(8,34(37,38)39)27(46)51-29(2,3)4/h18-26,48H,10-17H2,1-9H3
• InChIKey: SEVXDPNESAZJGW-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	8.74
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]oxolan-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]oxolan-2-yl]methyl]propanoate (CID 23399661) 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]oxolan-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]oxolan-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]oxolan-2-yl]methyl]propanoate is CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C)(C1CCOC1CC(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]oxolan-2-yl]methyl]propanoate?

The InChIKey is SEVXDPNESAZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F9O7/c1-18-12-21-19-13-20(15-32(9,48)35(40,41)42)22(14-19)26(21)50-24(18)17-33(36(43,44)45,28(47)52-30(5,6)7)23-10-11-49-25(23)16-31(8,34(37,38)39)27(46)51-29(2,3)4/h18-26,48H,10-17H2,1-9H3.

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]oxolan-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]oxolan-2-yl]methyl]propanoate has a molecular weight of 768.79 g/mol, XLogP of 8.74, 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]oxolan-2-yl]methyl]propanoate is sourced from PubChem (CID 23399661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).