2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane

C56H92O12SSi2 — CID 134970404

IUPAC2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C56H92O12SSi2/c1-16-47-48(31-35-61-70(12,13)52(2,3)4)66-56(32-23-33-60-56)67-50(47)39-46(69(57,58)45-26-21-18-22-27-45)37-44-38-51(65-55(10,11)64-44)49(68-71(14,15)53(5,6)7)29-28-42-36-43(63-54(8,9)62-42)30-34-59-40-41-24-19-17-20-25-41/h16-22,24-27,42-44,46-51H,1,23,28-40H2,2-15H3/t42-,43+,44-,46?,47+,48+,49+,50+,51-,56?/m1/s1
InChIKeyAYFTUOBLYOXVFE-JTRVRYOJSA-N
MW1045.58 g/mol
LogP12.67
Rot. Bonds22

About 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane

2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 134970404) has the molecular formula C56H92O12SSi2 and a molecular weight of 1045.58 g/mol. Its IUPAC name is 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID134970404
Molecular FormulaC56H92O12SSi2
Molecular Weight1045.58 g/mol
Exact Mass1044.58
IUPAC Name2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C56H92O12SSi2/c1-16-47-48(31-35-61-70(12,13)52(2,3)4)66-56(32-23-33-60-56)67-50(47)39-46(69(57,58)45-26-21-18-22-27-45)37-44-38-51(65-55(10,11)64-44)49(68-71(14,15)53(5,6)7)29-28-42-36-43(63-54(8,9)62-42)30-34-59-40-41-24-19-17-20-25-41/h16-22,24-27,42-44,46-51H,1,23,28-40H2,2-15H3/t42-,43+,44-,46?,47+,48+,49+,50+,51-,56?/m1/s1
InChIKeyAYFTUOBLYOXVFE-JTRVRYOJSA-N
XLogP12.67
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.58
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane (CID 134970404) is 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane is C=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OC2(CCCO2)O[C@H]1CC(C[C@@H]1C[C@H]([C@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is AYFTUOBLYOXVFE-JTRVRYOJSA-N. The full InChI is InChI=1S/C56H92O12SSi2/c1-16-47-48(31-35-61-70(12,13)52(2,3)4)66-56(32-23-33-60-56)67-50(47)39-46(69(57,58)45-26-21-18-22-27-45)37-44-38-51(65-55(10,11)64-44)49(68-71(14,15)53(5,6)7)29-28-42-36-43(63-54(8,9)62-42)30-34-59-40-41-24-19-17-20-25-41/h16-22,24-27,42-44,46-51H,1,23,28-40H2,2-15H3/t42-,43+,44-,46?,47+,48+,49+,50+,51-,56?/m1/s1.
What are the key properties of 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane?
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 1045.58 g/mol, XLogP of 12.67, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134970404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).