1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C39H57F3O9 — CID 58241628

IUPAC1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CCCC1)C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C39H57F3O9/c1-8-35(4,32(45)50-28-22-16-25-26(17-22)30(43)49-29(25)28)20-36(5,19-34(2,3)31(44)51-37(6)11-9-10-12-37)33(46)48-27-15-21-13-23(24(27)14-21)18-38(7,47)39(40,41)42/h21-29,47H,8-20H2,1-7H3
InChIKeyCXEUEVVSHDUORW-UHFFFAOYSA-N
MW726.87 g/mol
LogP7.25
Rot. Bonds13

About 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58241628) has the molecular formula C39H57F3O9 and a molecular weight of 726.87 g/mol. Its IUPAC name is 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58241628
Molecular FormulaC39H57F3O9
Molecular Weight726.87 g/mol
Exact Mass726.40
IUPAC Name1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CCCC1)C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C39H57F3O9/c1-8-35(4,32(45)50-28-22-16-25-26(17-22)30(43)49-29(25)28)20-36(5,19-34(2,3)31(44)51-37(6)11-9-10-12-37)33(46)48-27-15-21-13-23(24(27)14-21)18-38(7,47)39(40,41)42/h21-29,47H,8-20H2,1-7H3
InChIKeyCXEUEVVSHDUORW-UHFFFAOYSA-N
XLogP7.25
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-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 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58241628) is 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-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)OC1(C)CCCC1)C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is CXEUEVVSHDUORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57F3O9/c1-8-35(4,32(45)50-28-22-16-25-26(17-22)30(43)49-29(25)28)20-36(5,19-34(2,3)31(44)51-37(6)11-9-10-12-37)33(46)48-27-15-21-13-23(24(27)14-21)18-38(7,47)39(40,41)42/h21-29,47H,8-20H2,1-7H3.
What are the key properties of 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 726.87 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58241628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).