tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

C48H82O6S2Si3 — CID 10975024

IUPACtert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H82O6S2Si3/c1-17-55-48(56-18-2)34-40-39(52-43(48)35-50-57(13,14)44(3,4)5)33-41-47(12,53-40)42(54-58(15,16)45(6,7)8)32-36(51-41)26-25-31-49-59(46(9,10)11,37-27-21-19-22-28-37)38-29-23-20-24-30-38/h19-24,27-30,36,39-43H,17-18,25-26,31-35H2,1-16H3/t36-,39+,40-,41-,42+,43-,47-/m1/s1
InChIKeyXLEYBGSYXYWYSL-SNNLWMTESA-N
MW903.57 g/mol
LogP11.82
Rot. Bonds16

About tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (PubChem CID 10975024) has the molecular formula C48H82O6S2Si3 and a molecular weight of 903.57 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
PubChem CID10975024
Molecular FormulaC48H82O6S2Si3
Molecular Weight903.57 g/mol
Exact Mass902.49
IUPAC Nametert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H82O6S2Si3/c1-17-55-48(56-18-2)34-40-39(52-43(48)35-50-57(13,14)44(3,4)5)33-41-47(12,53-40)42(54-58(15,16)45(6,7)8)32-36(51-41)26-25-31-49-59(46(9,10)11,37-27-21-19-22-28-37)38-29-23-20-24-30-38/h19-24,27-30,36,39-43H,17-18,25-26,31-35H2,1-16H3/t36-,39+,40-,41-,42+,43-,47-/m1/s1
InChIKeyXLEYBGSYXYWYSL-SNNLWMTESA-N
XLogP11.82
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.57
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
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-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-[(Z)-3-[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-trimethylsilyloxy-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-25-yl]prop-1-enyl]-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 10855313
tert-butyl-[3-[(1S,3R,8S,10R,12R,13S,15R,17R)-13-[tert-butyl(dimethyl)silyl]oxy-6,6,12-trimethyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]propoxy]-diphenylsilane
CID 10930598
(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
CID 10996541
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 11007686
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11073156
tert-butyl-[2-[(2S,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S,5S)-5-(1,3-dithian-2-yl)-3-methyl-2-methylidene-4-triethylsilyloxyhexyl]-4-methyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]ethoxy]-diphenylsilane
CID 11094348
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
CID 11136514
tert-butyl-[2-[(2R,3S,6S)-3-methyl-6-[[2-[(E)-4-methylpent-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 11215528
tert-butyl-[2-[(4S,6R)-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 11216276

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (CID 10975024) is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
The InChIKey is XLEYBGSYXYWYSL-SNNLWMTESA-N. The full InChI is InChI=1S/C48H82O6S2Si3/c1-17-55-48(56-18-2)34-40-39(52-43(48)35-50-57(13,14)44(3,4)5)33-41-47(12,53-40)42(54-58(15,16)45(6,7)8)32-36(51-41)26-25-31-49-59(46(9,10)11,37-27-21-19-22-28-37)38-29-23-20-24-30-38/h19-24,27-30,36,39-43H,17-18,25-26,31-35H2,1-16H3/t36-,39+,40-,41-,42+,43-,47-/m1/s1.
What are the key properties of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane has a molecular weight of 903.57 g/mol, XLogP of 11.82, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10975024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).