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

C44H62F6O9 — CID 88558326

IUPAC1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
SMILESCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C44H62F6O9/c1-38(2,35(52)56-31-20-24-18-26(28(31)19-24)23-42(55,43(45,46)47)44(48,49)50)14-16-40(5,37(54)58-32-25-21-29-30(22-25)34(51)57-33(29)32)17-15-39(3,4)36(53)59-41(12-8-9-13-41)27-10-6-7-11-27/h24-33,55H,6-23H2,1-5H3
InChIKeyWANMROOLFAVVAC-UHFFFAOYSA-N
MW848.96 g/mol
LogP9.35
Rot. Bonds15

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

1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate (PubChem CID 88558326) has the molecular formula C44H62F6O9 and a molecular weight of 848.96 g/mol. Its IUPAC name is 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate.

Molecular Properties

Compound Name1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
PubChem CID88558326
Molecular FormulaC44H62F6O9
Molecular Weight848.96 g/mol
Exact Mass848.43
IUPAC Name1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
SMILESCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C44H62F6O9/c1-38(2,35(52)56-31-20-24-18-26(28(31)19-24)23-42(55,43(45,46)47)44(48,49)50)14-16-40(5,37(54)58-32-25-21-29-30(22-25)34(51)57-33(29)32)17-15-39(3,4)36(53)59-41(12-8-9-13-41)27-10-6-7-11-27/h24-33,55H,6-23H2,1-5H3
InChIKeyWANMROOLFAVVAC-UHFFFAOYSA-N
XLogP9.35
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 59.35
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-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate?
The IUPAC name of 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate (CID 88558326) is 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate.
What is the SMILES notation for 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate?
The canonical SMILES for 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate is CC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate?
The InChIKey is WANMROOLFAVVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62F6O9/c1-38(2,35(52)56-31-20-24-18-26(28(31)19-24)23-42(55,43(45,46)47)44(48,49)50)14-16-40(5,37(54)58-32-25-21-29-30(22-25)34(51)57-33(29)32)17-15-39(3,4)36(53)59-41(12-8-9-13-41)27-10-6-7-11-27/h24-33,55H,6-23H2,1-5H3.
What are the key properties of 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate?
1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate has a molecular weight of 848.96 g/mol, XLogP of 9.35, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-cyclopentylcyclopentyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 7-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate is sourced from PubChem (CID 88558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).