[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate

C35H49F3O9SSi — CID 132933345

IUPAC[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H]3C[C@H](CCOCc4ccccc4)O[C@@H]3C[C@H](OCc3ccccc3)[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C35H49F3O9SSi/c1-4-49(5-2,6-3)47-30-21-32-34(46-33(30)24-43-48(39,40)35(36,37)38)31(42-23-26-15-11-8-12-16-26)20-29-28(45-32)19-27(44-29)17-18-41-22-25-13-9-7-10-14-25/h7-16,27-34H,4-6,17-24H2,1-3H3/t27-,28-,29+,30-,31-,32+,33+,34-/m0/s1
InChIKeyCTIJARHHPFPNAT-LNPCCJLYSA-N
MW730.92 g/mol
LogP6.91
Rot. Bonds16

About [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate

[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate (PubChem CID 132933345) has the molecular formula C35H49F3O9SSi and a molecular weight of 730.92 g/mol. Its IUPAC name is [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
PubChem CID132933345
Molecular FormulaC35H49F3O9SSi
Molecular Weight730.92 g/mol
Exact Mass730.28
IUPAC Name[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H]3C[C@H](CCOCc4ccccc4)O[C@@H]3C[C@H](OCc3ccccc3)[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C35H49F3O9SSi/c1-4-49(5-2,6-3)47-30-21-32-34(46-33(30)24-43-48(39,40)35(36,37)38)31(42-23-26-15-11-8-12-16-26)20-29-28(45-32)19-27(44-29)17-18-41-22-25-13-9-7-10-14-25/h7-16,27-34H,4-6,17-24H2,1-3H3/t27-,28-,29+,30-,31-,32+,33+,34-/m0/s1
InChIKeyCTIJARHHPFPNAT-LNPCCJLYSA-N
XLogP6.91
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate (CID 132933345) is [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate is CC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@H]3C[C@H](CCOCc4ccccc4)O[C@@H]3C[C@H](OCc3ccccc3)[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate?
The InChIKey is CTIJARHHPFPNAT-LNPCCJLYSA-N. The full InChI is InChI=1S/C35H49F3O9SSi/c1-4-49(5-2,6-3)47-30-21-32-34(46-33(30)24-43-48(39,40)35(36,37)38)31(42-23-26-15-11-8-12-16-26)20-29-28(45-32)19-27(44-29)17-18-41-22-25-13-9-7-10-14-25/h7-16,27-34H,4-6,17-24H2,1-3H3/t27-,28-,29+,30-,31-,32+,33+,34-/m0/s1.
What are the key properties of [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate?
[(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate has a molecular weight of 730.92 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R,9S,10S,12R,13S)-9-phenylmethoxy-5-(2-phenylmethoxyethyl)-13-triethylsilyloxy-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-12-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 132933345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).