[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane

C60H78O10SSi2 — CID 11194029

IUPAC[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1C[C@@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C60H78O10SSi2/c1-8-72(9-2,10-3)70-54-39-51-50(38-53-52(66-51)40-56(64-43-46-28-18-12-19-29-46)59(7,68-53)36-37-63-42-45-26-16-11-17-27-45)67-55(54)41-60(71(61,62)47-30-20-13-21-31-47)57(69-60)44-65-73(58(4,5)6,48-32-22-14-23-33-48)49-34-24-15-25-35-49/h11-35,50-57H,8-10,36-44H2,1-7H3/t50-,51+,52-,53+,54-,55+,56+,57-,59-,60+/m1/s1
InChIKeyZOSZILOFJWOWHK-HANFAUGFSA-N
MW1047.51 g/mol
LogP10.97
Rot. Bonds22

About [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane

[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane (PubChem CID 11194029) has the molecular formula C60H78O10SSi2 and a molecular weight of 1047.51 g/mol. Its IUPAC name is [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane
PubChem CID11194029
Molecular FormulaC60H78O10SSi2
Molecular Weight1047.51 g/mol
Exact Mass1046.49
IUPAC Name[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1C[C@@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C60H78O10SSi2/c1-8-72(9-2,10-3)70-54-39-51-50(38-53-52(66-51)40-56(64-43-46-28-18-12-19-29-46)59(7,68-53)36-37-63-42-45-26-16-11-17-27-45)67-55(54)41-60(71(61,62)47-30-20-13-21-31-47)57(69-60)44-65-73(58(4,5)6,48-32-22-14-23-33-48)49-34-24-15-25-35-49/h11-35,50-57H,8-10,36-44H2,1-7H3/t50-,51+,52-,53+,54-,55+,56+,57-,59-,60+/m1/s1
InChIKeyZOSZILOFJWOWHK-HANFAUGFSA-N
XLogP10.97
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.51
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane with MolForge

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Related Compounds

tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 134901171
[(3R,4S,5S,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 134901172
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
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(3R)-1-[(2S,3R,4R,4aR,5'R,6R,8aR)-5'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3-phenylmethoxyspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,2'-oxolane]-2-yl]-2-(benzenesulfonyl)-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butan-1-ol
CID 134982161
(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135018106
[(2R,3S,4S,5R,6R)-2-(benzenesulfinyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-dimethylsilane
CID 135049597

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane?
The IUPAC name of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane (CID 11194029) is [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane?
The canonical SMILES for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1C[C@@]1(S(=O)(=O)c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane?
The InChIKey is ZOSZILOFJWOWHK-HANFAUGFSA-N. The full InChI is InChI=1S/C60H78O10SSi2/c1-8-72(9-2,10-3)70-54-39-51-50(38-53-52(66-51)40-56(64-43-46-28-18-12-19-29-46)59(7,68-53)36-37-63-42-45-26-16-11-17-27-45)67-55(54)41-60(71(61,62)47-30-20-13-21-31-47)57(69-60)44-65-73(58(4,5)6,48-32-22-14-23-33-48)49-34-24-15-25-35-49/h11-35,50-57H,8-10,36-44H2,1-7H3/t50-,51+,52-,53+,54-,55+,56+,57-,59-,60+/m1/s1.
What are the key properties of [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane?
[(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane has a molecular weight of 1047.51 g/mol, XLogP of 10.97, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,8R,10S,12R,13S)-6-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methyl]-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl]oxy-triethylsilane is sourced from PubChem (CID 11194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).