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

C24H33F9O4 — CID 23399664

IUPACtert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H33F9O4/c1-11-6-14-12-7-13(9-21(35,23(28,29)30)24(31,32)33)15(8-12)17(14)36-16(11)10-20(5,22(25,26)27)18(34)37-19(2,3)4/h11-17,35H,6-10H2,1-5H3
InChIKeyLJSHRGVKGRLLDZ-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.60
Rot. Bonds5

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

tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (PubChem CID 23399664) has the molecular formula C24H33F9O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
PubChem CID23399664
Molecular FormulaC24H33F9O4
Molecular Weight556.51 g/mol
Exact Mass556.22
IUPAC Nametert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H33F9O4/c1-11-6-14-12-7-13(9-21(35,23(28,29)30)24(31,32)33)15(8-12)17(14)36-16(11)10-20(5,22(25,26)27)18(34)37-19(2,3)4/h11-17,35H,6-10H2,1-5H3
InChIKeyLJSHRGVKGRLLDZ-UHFFFAOYSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (CID 23399664) is tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The InChIKey is LJSHRGVKGRLLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F9O4/c1-11-6-14-12-7-13(9-21(35,23(28,29)30)24(31,32)33)15(8-12)17(14)36-16(11)10-20(5,22(25,26)27)18(34)37-19(2,3)4/h11-17,35H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate has a molecular weight of 556.51 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is sourced from PubChem (CID 23399664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).