[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate

C38H63F3O11S2Si2 — CID 132933338

About [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate

[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate (PubChem CID 132933338) has the molecular formula C38H63F3O11S2Si2 and a molecular weight of 873.21 g/mol. Its IUPAC name is [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate
• PubChem CID: 132933338
• Molecular Formula: C38H63F3O11S2Si2
• Molecular Weight: 873.21 g/mol
• Exact Mass: 872.33
• IUPAC Name: [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@@]3(C)C[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C[C@H]4O[C@H]4S(=O)(=O)c4ccc(C)cc4)O[C@@H]3CC[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C38H63F3O11S2Si2/c1-10-55(11-2,12-3)51-31-22-30-28(47-34(31)24-46-54(44,45)38(39,40)41)19-20-35-37(9,50-30)23-33(52-56(13-4,14-5)25(6)7)29(48-35)21-32-36(49-32)53(42,43)27-17-15-26(8)16-18-27/h15-18,25,28-36H,10-14,19-24H2,1-9H3/t28-,29-,30+,31-,32+,33+,34+,35+,36-,37-/m0/s1
• InChIKey: DZSSWHZQABQCPL-MOMNKHCHSA-N
• XLogP: 8.17
• TPSA: 136.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.21
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate?

The IUPAC name of [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate (CID 132933338) is [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate.

What is the SMILES notation for [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate?

The canonical SMILES for [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate is CC[Si](CC)(CC)O[C@H]1C[C@H]2O[C@@]3(C)C[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C[C@H]4O[C@H]4S(=O)(=O)c4ccc(C)cc4)O[C@@H]3CC[C@@H]2O[C@@H]1COS(=O)(=O)C(F)(F)F.

What is the InChIKey of [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate?

The InChIKey is DZSSWHZQABQCPL-MOMNKHCHSA-N. The full InChI is InChI=1S/C38H63F3O11S2Si2/c1-10-55(11-2,12-3)51-31-22-30-28(47-34(31)24-46-54(44,45)38(39,40)41)19-20-35-37(9,50-30)23-33(52-56(13-4,14-5)25(6)7)29(48-35)21-32-36(49-32)53(42,43)27-17-15-26(8)16-18-27/h15-18,25,28-36H,10-14,19-24H2,1-9H3/t28-,29-,30+,31-,32+,33+,34+,35+,36-,37-/m0/s1.

What are the key properties of [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate?

[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 873.21 g/mol, XLogP of 8.17, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 132933338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).