5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C39H54F6O9 — CID 59414743

IUPAC5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)CCCC1
InChIInChI=1S/C39H54F6O9/c1-7-34(4,32(49)54-36(6)10-8-9-11-36)19-35(5,18-33(2,3)30(47)53-27-22-14-24-25(15-22)29(46)52-28(24)27)31(48)51-26-16-20-12-21(26)13-23(20)17-37(50,38(40,41)42)39(43,44)45/h20-28,50H,7-19H2,1-6H3
InChIKeyOBAXKNZMVGRGJW-UHFFFAOYSA-N
MW780.84 g/mol
LogP7.79
Rot. Bonds13

About 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59414743) has the molecular formula C39H54F6O9 and a molecular weight of 780.84 g/mol. Its IUPAC name is 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59414743
Molecular FormulaC39H54F6O9
Molecular Weight780.84 g/mol
Exact Mass780.37
IUPAC Name5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)CCCC1
InChIInChI=1S/C39H54F6O9/c1-7-34(4,32(49)54-36(6)10-8-9-11-36)19-35(5,18-33(2,3)30(47)53-27-22-14-24-25(15-22)29(46)52-28(24)27)31(48)51-26-16-20-12-21(26)13-23(20)17-37(50,38(40,41)42)39(43,44)45/h20-28,50H,7-19H2,1-6H3
InChIKeyOBAXKNZMVGRGJW-UHFFFAOYSA-N
XLogP7.79
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59414743) is 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)CCCC1.
What is the InChIKey of 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is OBAXKNZMVGRGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F6O9/c1-7-34(4,32(49)54-36(6)10-8-9-11-36)19-35(5,18-33(2,3)30(47)53-27-22-14-24-25(15-22)29(46)52-28(24)27)31(48)51-26-16-20-12-21(26)13-23(20)17-37(50,38(40,41)42)39(43,44)45/h20-28,50H,7-19H2,1-6H3.
What are the key properties of 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 780.84 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59414743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).