[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane

C43H68O6SSi2 — CID 18612016

IUPAC[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane
SMILESCC12COC(CCC(=C=C3C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C5CCCC5)C[C@H]34)S(=O)c3ccccc3)(OC1)OC2
InChIInChI=1S/C43H68O6SSi2/c1-40(2,3)51(8,9)48-38(31-17-15-16-18-31)22-21-32-26-36-33(27-37(36)39(32)49-52(10,11)41(4,5)6)25-35(50(44)34-19-13-12-14-20-34)23-24-43-45-28-42(7,29-46-43)30-47-43/h12-14,19-22,31-32,36-39H,15-18,23-24,26-30H2,1-11H3/b22-21+/t25?,32-,36+,37+,38-,39+,42?,43?,50?/m0/s1
InChIKeyZZIAWXSHGWSDQK-UCOOLBPGSA-N
MW769.25 g/mol
LogP10.90
Rot. Bonds12

About [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane

[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 18612016) has the molecular formula C43H68O6SSi2 and a molecular weight of 769.25 g/mol. Its IUPAC name is [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane
PubChem CID18612016
Molecular FormulaC43H68O6SSi2
Molecular Weight769.25 g/mol
Exact Mass768.43
IUPAC Name[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane
SMILESCC12COC(CCC(=C=C3C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C5CCCC5)C[C@H]34)S(=O)c3ccccc3)(OC1)OC2
InChIInChI=1S/C43H68O6SSi2/c1-40(2,3)51(8,9)48-38(31-17-15-16-18-31)22-21-32-26-36-33(27-37(36)39(32)49-52(10,11)41(4,5)6)25-35(50(44)34-19-13-12-14-20-34)23-24-43-45-28-42(7,29-46-43)30-47-43/h12-14,19-22,31-32,36-39H,15-18,23-24,26-30H2,1-11H3/b22-21+/t25?,32-,36+,37+,38-,39+,42?,43?,50?/m0/s1
InChIKeyZZIAWXSHGWSDQK-UCOOLBPGSA-N
XLogP10.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.25
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane (CID 18612016) is [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane is CC12COC(CCC(=C=C3C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C5CCCC5)C[C@H]34)S(=O)c3ccccc3)(OC1)OC2.
What is the InChIKey of [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is ZZIAWXSHGWSDQK-UCOOLBPGSA-N. The full InChI is InChI=1S/C43H68O6SSi2/c1-40(2,3)51(8,9)48-38(31-17-15-16-18-31)22-21-32-26-36-33(27-37(36)39(32)49-52(10,11)41(4,5)6)25-35(50(44)34-19-13-12-14-20-34)23-24-43-45-28-42(7,29-46-43)30-47-43/h12-14,19-22,31-32,36-39H,15-18,23-24,26-30H2,1-11H3/b22-21+/t25?,32-,36+,37+,38-,39+,42?,43?,50?/m0/s1.
What are the key properties of [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane?
[(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 769.25 g/mol, XLogP of 10.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-3-[(1R,2R,3R,5S)-6-[2-(benzenesulfinyl)-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)but-1-enylidene]-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.2.0]heptanyl]-1-cyclopentylprop-2-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 18612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).