tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane

C40H58O2S2Si2 — CID 11050741

IUPACtert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1
InChIInChI=1S/C40H58O2S2Si2/c1-11-22-31(2)36(41-45(9,10)39(4,5)6)32(3)37(40(7,8)38-43-29-21-30-44-38)42-46(33-23-15-12-16-24-33,34-25-17-13-18-26-34)35-27-19-14-20-28-35/h11-20,23-28,31-32,36-38H,1,21-22,29-30H2,2-10H3/t31-,32+,36-,37+/m0/s1
InChIKeyCSWSLXSAHXATKW-HDQBFFLKSA-N
MW691.21 g/mol
LogP9.50
Rot. Bonds14

About tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane

tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane (PubChem CID 11050741) has the molecular formula C40H58O2S2Si2 and a molecular weight of 691.21 g/mol. Its IUPAC name is tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane
PubChem CID11050741
Molecular FormulaC40H58O2S2Si2
Molecular Weight691.21 g/mol
Exact Mass690.34
IUPAC Nametert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1
InChIInChI=1S/C40H58O2S2Si2/c1-11-22-31(2)36(41-45(9,10)39(4,5)6)32(3)37(40(7,8)38-43-29-21-30-44-38)42-46(33-23-15-12-16-24-33,34-25-17-13-18-26-34)35-27-19-14-20-28-35/h11-20,23-28,31-32,36-38H,1,21-22,29-30H2,2-10H3/t31-,32+,36-,37+/m0/s1
InChIKeyCSWSLXSAHXATKW-HDQBFFLKSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.21
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
CID 134875180
tert-butyl-[2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134878049
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
CID 57140908
tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57186823
tert-butyl-[(2S,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
CID 57190581
tert-butyl-dimethyl-[(2R,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57286001
[1-[(1S,2S)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
CID 123868698
[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
CID 123967972
[1-[(1R,4R)-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2-methylsulfanylcyclobut-2-en-1-yl]-2,2-dimethylpropoxy]-diphenylsilane
CID 173364608
[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol
CID 10508398

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane (CID 11050741) is tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane is C=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1.
What is the InChIKey of tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane?
The InChIKey is CSWSLXSAHXATKW-HDQBFFLKSA-N. The full InChI is InChI=1S/C40H58O2S2Si2/c1-11-22-31(2)36(41-45(9,10)39(4,5)6)32(3)37(40(7,8)38-43-29-21-30-44-38)42-46(33-23-15-12-16-24-33,34-25-17-13-18-26-34)35-27-19-14-20-28-35/h11-20,23-28,31-32,36-38H,1,21-22,29-30H2,2-10H3/t31-,32+,36-,37+/m0/s1.
What are the key properties of tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane?
tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane has a molecular weight of 691.21 g/mol, XLogP of 9.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 11050741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).