1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate

C36H34F6O8 — CID 59371078

IUPAC1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate
SMILESC=Cc1ccc(COC(=O)C2CCCCC2C(=O)OC2C3CC4C2OC(=O)C4(C(=O)OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)C3C)cc1
InChIInChI=1S/C36H34F6O8/c1-3-20-13-15-21(16-14-20)18-47-29(43)23-11-7-8-12-24(23)30(44)48-27-25-17-26-28(27)49-31(45)33(26,19(25)2)32(46)50-34(35(37,38)39,36(40,41)42)22-9-5-4-6-10-22/h3-6,9-10,13-16,19,23-28H,1,7-8,11-12,17-18H2,2H3
InChIKeyDPVRKCDQEZXDCY-UHFFFAOYSA-N
MW708.65 g/mol
LogP6.85
Rot. Bonds9

About 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate

1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate (PubChem CID 59371078) has the molecular formula C36H34F6O8 and a molecular weight of 708.65 g/mol. Its IUPAC name is 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate
PubChem CID59371078
Molecular FormulaC36H34F6O8
Molecular Weight708.65 g/mol
Exact Mass708.22
IUPAC Name1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate
SMILESC=Cc1ccc(COC(=O)C2CCCCC2C(=O)OC2C3CC4C2OC(=O)C4(C(=O)OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)C3C)cc1
InChIInChI=1S/C36H34F6O8/c1-3-20-13-15-21(16-14-20)18-47-29(43)23-11-7-8-12-24(23)30(44)48-27-25-17-26-28(27)49-31(45)33(26,19(25)2)32(46)50-34(35(37,38)39,36(40,41)42)22-9-5-4-6-10-22/h3-6,9-10,13-16,19,23-28H,1,7-8,11-12,17-18H2,2H3
InChIKeyDPVRKCDQEZXDCY-UHFFFAOYSA-N
XLogP6.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.65
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate (CID 59371078) is 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate is C=Cc1ccc(COC(=O)C2CCCCC2C(=O)OC2C3CC4C2OC(=O)C4(C(=O)OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)C3C)cc1.
What is the InChIKey of 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate?
The InChIKey is DPVRKCDQEZXDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6O8/c1-3-20-13-15-21(16-14-20)18-47-29(43)23-11-7-8-12-24(23)30(44)48-27-25-17-26-28(27)49-31(45)33(26,19(25)2)32(46)50-34(35(37,38)39,36(40,41)42)22-9-5-4-6-10-22/h3-6,9-10,13-16,19,23-28H,1,7-8,11-12,17-18H2,2H3.
What are the key properties of 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate?
1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate has a molecular weight of 708.65 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-ethenylphenyl)methyl] 2-O-[6-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxycarbonyl-9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59371078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).