[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane

C84H144O12SSi6 — CID 11366914

IUPAC[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@H](CC(C[C@@H](/C=C/COCc2ccccc2)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C84H144O12SSi6/c1-26-100(27-2,28-3)94-77-67(11)78(90-75(79(77)95-101(29-4,30-5)31-6)63-71(97(85,86)70-53-41-36-42-54-70)62-69(92-98(22,23)81(12,13)14)52-49-60-88-65-68-50-39-35-40-51-68)80(96-102(32-7,33-8)34-9)84(87-21)64-76(93-99(24,25)82(15,16)17)66(10)74(91-84)59-47-48-61-89-103(83(18,19)20,72-55-43-37-44-56-72)73-57-45-38-46-58-73/h35-46,49-58,66-67,69,71,74-80H,26-34,47-48,59-65H2,1-25H3/b52-49+/t66-,67+,69+,71?,74+,75+,76-,77+,78+,79+,80-,84+/m0/s1
InChIKeyGKJUODWNOZFUQN-GBPMNLCDSA-N
MW1546.65 g/mol
LogP21.25
Rot. Bonds41

About [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane

[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11366914) has the molecular formula C84H144O12SSi6 and a molecular weight of 1546.65 g/mol. Its IUPAC name is [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11366914
Molecular FormulaC84H144O12SSi6
Molecular Weight1546.65 g/mol
Exact Mass1544.90
IUPAC Name[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@H](CC(C[C@@H](/C=C/COCc2ccccc2)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C84H144O12SSi6/c1-26-100(27-2,28-3)94-77-67(11)78(90-75(79(77)95-101(29-4,30-5)31-6)63-71(97(85,86)70-53-41-36-42-54-70)62-69(92-98(22,23)81(12,13)14)52-49-60-88-65-68-50-39-35-40-51-68)80(96-102(32-7,33-8)34-9)84(87-21)64-76(93-99(24,25)82(15,16)17)66(10)74(91-84)59-47-48-61-89-103(83(18,19)20,72-55-43-37-44-56-72)73-57-45-38-46-58-73/h35-46,49-58,66-67,69,71,74-80H,26-34,47-48,59-65H2,1-25H3/b52-49+/t66-,67+,69+,71?,74+,75+,76-,77+,78+,79+,80-,84+/m0/s1
InChIKeyGKJUODWNOZFUQN-GBPMNLCDSA-N
XLogP21.25
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.65
LogP ≤ 521.25
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 [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane (CID 11366914) is [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)[C@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)O[C@H](CC(C[C@@H](/C=C/COCc2ccccc2)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is GKJUODWNOZFUQN-GBPMNLCDSA-N. The full InChI is InChI=1S/C84H144O12SSi6/c1-26-100(27-2,28-3)94-77-67(11)78(90-75(79(77)95-101(29-4,30-5)31-6)63-71(97(85,86)70-53-41-36-42-54-70)62-69(92-98(22,23)81(12,13)14)52-49-60-88-65-68-50-39-35-40-51-68)80(96-102(32-7,33-8)34-9)84(87-21)64-76(93-99(24,25)82(15,16)17)66(10)74(91-84)59-47-48-61-89-103(83(18,19)20,72-55-43-37-44-56-72)73-57-45-38-46-58-73/h35-46,49-58,66-67,69,71,74-80H,26-34,47-48,59-65H2,1-25H3/b52-49+/t66-,67+,69+,71?,74+,75+,76-,77+,78+,79+,80-,84+/m0/s1.
What are the key properties of [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane?
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 1546.65 g/mol, XLogP of 21.25, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11366914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).