tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate

C35H46F12O6 — CID 21301991

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate (PubChem CID 21301991) has the molecular formula C35H46F12O6 and a molecular weight of 790.72 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate
• PubChem CID: 21301991
• Molecular Formula: C35H46F12O6
• Molecular Weight: 790.72 g/mol
• Exact Mass: 790.31
• IUPAC Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate
• SMILES: CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C
• InChI: InChI=1S/C35H46F12O6/c1-14-6-21-16-7-18(12-30(49,32(36,37)38)33(39,40)41)22(9-16)27(21)51-25(14)20-11-24-17-8-19(23(10-17)26(24)50-15(20)2)13-31(34(42,43)44,35(45,46)47)53-28(48)52-29(3,4)5/h14-27,49H,6-13H2,1-5H3
• InChIKey: AOBUERBBNAZHKZ-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.72
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate?

The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate (CID 21301991) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate.

What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate?

The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C.

What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate?

The InChIKey is AOBUERBBNAZHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F12O6/c1-14-6-21-16-7-18(12-30(49,32(36,37)38)33(39,40)41)22(9-16)27(21)51-25(14)20-11-24-17-8-19(23(10-17)26(24)50-15(20)2)13-31(34(42,43)44,35(45,46)47)53-28(48)52-29(3,4)5/h14-27,49H,6-13H2,1-5H3.

What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate?

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate has a molecular weight of 790.72 g/mol, XLogP of 9.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate is sourced from PubChem (CID 21301991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).