tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane

C61H90O10S4Si — CID 56839028

IUPACtert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@@H](C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)OC)SCCCS1)OC
InChIInChI=1S/C61H90O10S4Si/c1-10-65-46-69-53(45-71-76(59(4,5)6,54-25-17-13-18-26-54)55-27-19-14-20-28-55)40-52(63-8)41-61(74-37-22-38-75-61)58(64-9)39-48(3)60(72-35-21-36-73-60)42-57(68-44-49-23-15-12-16-24-49)56(70-47-66-11-2)33-34-67-43-50-29-31-51(62-7)32-30-50/h12-20,23-32,48,52-53,56-58H,10-11,21-22,33-47H2,1-9H3/t48-,52-,53-,56-,57-,58+/m0/s1
InChIKeyUXMSDOQNHVHJMQ-FWOPITKCSA-N
MW1139.73 g/mol
LogP12.88
Rot. Bonds35

About tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane

tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane (PubChem CID 56839028) has the molecular formula C61H90O10S4Si and a molecular weight of 1139.73 g/mol. Its IUPAC name is tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane
PubChem CID56839028
Molecular FormulaC61H90O10S4Si
Molecular Weight1139.73 g/mol
Exact Mass1138.52
IUPAC Nametert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane
SMILESCCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@@H](C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)OC)SCCCS1)OC
InChIInChI=1S/C61H90O10S4Si/c1-10-65-46-69-53(45-71-76(59(4,5)6,54-25-17-13-18-26-54)55-27-19-14-20-28-55)40-52(63-8)41-61(74-37-22-38-75-61)58(64-9)39-48(3)60(72-35-21-36-73-60)42-57(68-44-49-23-15-12-16-24-49)56(70-47-66-11-2)33-34-67-43-50-29-31-51(62-7)32-30-50/h12-20,23-32,48,52-53,56-58H,10-11,21-22,33-47H2,1-9H3/t48-,52-,53-,56-,57-,58+/m0/s1
InChIKeyUXMSDOQNHVHJMQ-FWOPITKCSA-N
XLogP12.88
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.73
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane with MolForge

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Related Compounds

(1R,3S)-1-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(ethoxymethoxy)-2-methoxypentyl]-1,3-dithian-2-yl]-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butan-1-ol
CID 46702337
(2S,3S)-1-[2-[(2S,4R)-4-[2-[(2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-2-methoxypentyl]-1,3-dithian-2-yl]-4-methoxybutan-2-yl]-1,3-dithian-2-yl]-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentan-3-ol
CID 56839681
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(3R,5S,7S,8S)-9-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyl-8-(phenylmethoxymethoxy)nonan-1-ol
CID 101267153
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
CID 10463397

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane (CID 56839028) is tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane is CCOCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](CC1([C@@H](C[C@H](C)C2(C[C@H](OCc3ccccc3)[C@H](CCOCc3ccc(OC)cc3)OCOCC)SCCCS2)OC)SCCCS1)OC.
What is the InChIKey of tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane?
The InChIKey is UXMSDOQNHVHJMQ-FWOPITKCSA-N. The full InChI is InChI=1S/C61H90O10S4Si/c1-10-65-46-69-53(45-71-76(59(4,5)6,54-25-17-13-18-26-54)55-27-19-14-20-28-55)40-52(63-8)41-61(74-37-22-38-75-61)58(64-9)39-48(3)60(72-35-21-36-73-60)42-57(68-44-49-23-15-12-16-24-49)56(70-47-66-11-2)33-34-67-43-50-29-31-51(62-7)32-30-50/h12-20,23-32,48,52-53,56-58H,10-11,21-22,33-47H2,1-9H3/t48-,52-,53-,56-,57-,58+/m0/s1.
What are the key properties of tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane?
tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane has a molecular weight of 1139.73 g/mol, XLogP of 12.88, 35 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,4S)-2-(ethoxymethoxy)-5-[2-[(1R,3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]-1-methoxybutyl]-1,3-dithian-2-yl]-4-methoxypentoxy]-diphenylsilane is sourced from PubChem (CID 56839028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).