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

C36H48F6O9 — CID 59237787

IUPAC1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate
SMILESCC1(OC(=O)C(C)(C)C(C)(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)C(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCC1
InChIInChI=1S/C36H48F6O9/c1-30(2,27(44)50-24-18-14-21-22(15-18)26(43)49-25(21)24)33(6,31(3,4)28(45)51-32(5)9-7-8-10-32)29(46)48-23-13-17-11-19(20(23)12-17)16-34(47,35(37,38)39)36(40,41)42/h17-25,47H,7-16H2,1-6H3
InChIKeySIURXWRIVMWDKG-UHFFFAOYSA-N
MW738.76 g/mol
LogP6.62
Rot. Bonds10

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

1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate (PubChem CID 59237787) has the molecular formula C36H48F6O9 and a molecular weight of 738.76 g/mol. Its IUPAC name is 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate
PubChem CID59237787
Molecular FormulaC36H48F6O9
Molecular Weight738.76 g/mol
Exact Mass738.32
IUPAC Name1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate
SMILESCC1(OC(=O)C(C)(C)C(C)(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)C(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCC1
InChIInChI=1S/C36H48F6O9/c1-30(2,27(44)50-24-18-14-21-22(15-18)26(43)49-25(21)24)33(6,31(3,4)28(45)51-32(5)9-7-8-10-32)29(46)48-23-13-17-11-19(20(23)12-17)16-34(47,35(37,38)39)36(40,41)42/h17-25,47H,7-16H2,1-6H3
InChIKeySIURXWRIVMWDKG-UHFFFAOYSA-N
XLogP6.62
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 56.62
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) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate (CID 59237787) is 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate is CC1(OC(=O)C(C)(C)C(C)(C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)C(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCC1.
What is the InChIKey of 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate?
The InChIKey is SIURXWRIVMWDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F6O9/c1-30(2,27(44)50-24-18-14-21-22(15-18)26(43)49-25(21)24)33(6,31(3,4)28(45)51-32(5)9-7-8-10-32)29(46)48-23-13-17-11-19(20(23)12-17)16-34(47,35(37,38)39)36(40,41)42/h17-25,47H,7-16H2,1-6H3.
What are the key properties of 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate?
1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate has a molecular weight of 738.76 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate is sourced from PubChem (CID 59237787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).