[(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C86H100O17SSi2 — CID 178184722

About [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 178184722) has the molecular formula C86H100O17SSi2 and a molecular weight of 1493.97 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
• PubChem CID: 178184722
• Molecular Formula: C86H100O17SSi2
• Molecular Weight: 1493.97 g/mol
• Exact Mass: 1492.62
• IUPAC Name: [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
• SMILES: COC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1C(C(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CCOCc4ccccc4)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)S(=O)(=O)c1ccccc1)OC
• InChI: InChI=1S/C86H100O17SSi2/c1-85(2,3)105(65-42-26-14-27-43-65,66-44-28-15-29-45-66)102-78-71(52-53-95-57-59-34-18-10-19-35-59)101-80-79(78)100-70-51-50-62(97-77(70)81(80)103-106(86(4,5)6,67-46-30-16-31-47-67)68-48-32-17-33-49-68)54-69(87)82(104(90,91)64-40-24-13-25-41-64)75-72(56-74(92-7)93-8)99-73(76(75)94-9)55-63(98-84(89)61-38-22-12-23-39-61)58-96-83(88)60-36-20-11-21-37-60/h10-49,62-63,70-82H,50-58H2,1-9H3/t62-,63+,70+,71-,72+,73-,75+,76+,77+,78+,79+,80-,81+,82?/m1/s1
• InChIKey: KCRFIFNHBQOHEG-HXORQZGQSA-N
• XLogP: 12.25
• TPSA: 196.11 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.97
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 178184722) is [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is COC(C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1C(C(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](CCOCc4ccccc4)[C@@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1)S(=O)(=O)c1ccccc1)OC.

What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

The InChIKey is KCRFIFNHBQOHEG-HXORQZGQSA-N. The full InChI is InChI=1S/C86H100O17SSi2/c1-85(2,3)105(65-42-26-14-27-43-65,66-44-28-15-29-45-66)102-78-71(52-53-95-57-59-34-18-10-19-35-59)101-80-79(78)100-70-51-50-62(97-77(70)81(80)103-106(86(4,5)6,67-46-30-16-31-47-67)68-48-32-17-33-49-68)54-69(87)82(104(90,91)64-40-24-13-25-41-64)75-72(56-74(92-7)93-8)99-73(76(75)94-9)55-63(98-84(89)61-38-22-12-23-39-61)58-96-83(88)60-36-20-11-21-37-60/h10-49,62-63,70-82H,50-58H2,1-9H3/t62-,63+,70+,71-,72+,73-,75+,76+,77+,78+,79+,80-,81+,82?/m1/s1.

What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?

[(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 1493.97 g/mol, XLogP of 12.25, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,3R,4S,5S)-4-[1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 178184722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).