6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid

C29H44F6O8 — CID 59000313

IUPAC6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC(C)(C)O
InChIInChI=1S/C29H44F6O8/c1-8-25(6,21(38)42-15-24(4,5)40)14-26(7,13-23(2,3)20(36)37)22(39)43-19-11-16-9-17(19)10-18(16)12-27(41,28(30,31)32)29(33,34)35/h16-19,40-41H,8-15H2,1-7H3,(H,36,37)
InChIKeyHMOMGUIOZHVWEF-UHFFFAOYSA-N
MW634.65 g/mol
LogP5.82
Rot. Bonds13

About 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid

6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid (PubChem CID 59000313) has the molecular formula C29H44F6O8 and a molecular weight of 634.65 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid
PubChem CID59000313
Molecular FormulaC29H44F6O8
Molecular Weight634.65 g/mol
Exact Mass634.29
IUPAC Name6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC(C)(C)O
InChIInChI=1S/C29H44F6O8/c1-8-25(6,21(38)42-15-24(4,5)40)14-26(7,13-23(2,3)20(36)37)22(39)43-19-11-16-9-17(19)10-18(16)12-27(41,28(30,31)32)29(33,34)35/h16-19,40-41H,8-15H2,1-7H3,(H,36,37)
InChIKeyHMOMGUIOZHVWEF-UHFFFAOYSA-N
XLogP5.82
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.65
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid?
The IUPAC name of 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid (CID 59000313) is 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid?
The canonical SMILES for 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OCC(C)(C)O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid?
The InChIKey is HMOMGUIOZHVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F6O8/c1-8-25(6,21(38)42-15-24(4,5)40)14-26(7,13-23(2,3)20(36)37)22(39)43-19-11-16-9-17(19)10-18(16)12-27(41,28(30,31)32)29(33,34)35/h16-19,40-41H,8-15H2,1-7H3,(H,36,37).
What are the key properties of 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid?
6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid has a molecular weight of 634.65 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropoxy)carbonyl-2,2,4,6-tetramethyl-4-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]octanoic acid is sourced from PubChem (CID 59000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).