tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane

C51H82O10Si2 — CID 10855004

IUPACtert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
SMILESCOc1ccc(COCC[C@H]2CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@]4(CCC[C@@H](C[C@]56C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O5)[C@@H](COCc5ccccc5)O6)O4)O3)O2)cc1
InChIInChI=1S/C51H82O10Si2/c1-37-32-50(57-43(36-54-35-38-18-15-14-16-19-38)45(58-50)44(37)59-62(10,11)46(2,3)4)33-42-20-17-27-49(55-42)29-30-51(60-49)48(8,61-63(12,13)47(5,6)7)28-25-41(56-51)26-31-53-34-39-21-23-40(52-9)24-22-39/h14-16,18-19,21-24,37,41-45H,17,20,25-36H2,1-13H3/t37-,41+,42-,43+,44-,45+,48-,49+,50-,51-/m0/s1
InChIKeyXPACIOPQOIVARL-SAYXAJFISA-N
MW911.38 g/mol
LogP11.85
Rot. Bonds16

About tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane (PubChem CID 10855004) has the molecular formula C51H82O10Si2 and a molecular weight of 911.38 g/mol. Its IUPAC name is tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
PubChem CID10855004
Molecular FormulaC51H82O10Si2
Molecular Weight911.38 g/mol
Exact Mass910.54
IUPAC Nametert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
SMILESCOc1ccc(COCC[C@H]2CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@]4(CCC[C@@H](C[C@]56C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O5)[C@@H](COCc5ccccc5)O6)O4)O3)O2)cc1
InChIInChI=1S/C51H82O10Si2/c1-37-32-50(57-43(36-54-35-38-18-15-14-16-19-38)45(58-50)44(37)59-62(10,11)46(2,3)4)33-42-20-17-27-49(55-42)29-30-51(60-49)48(8,61-63(12,13)47(5,6)7)28-25-41(56-51)26-31-53-34-39-21-23-40(52-9)24-22-39/h14-16,18-19,21-24,37,41-45H,17,20,25-36H2,1-13H3/t37-,41+,42-,43+,44-,45+,48-,49+,50-,51-/m0/s1
InChIKeyXPACIOPQOIVARL-SAYXAJFISA-N
XLogP11.85
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.38
LogP ≤ 511.85
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'}

Analyze tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
CID 101227890
(1R,2R,3R,5R,7S)-7-[(1S,6R)-6-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-6-(1-hydroxybut-3-enyl)-3-(methoxymethoxymethyl)cyclohex-2-en-1-yl]-5-[[(4R,6S,8R,10S,13R)-10-(2-hydroxybut-3-enyl)-13-[2-(4-methoxyphenyl)ethoxy]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 102302713
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
[(4S,6R,8S,10R,13S)-10-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl acetate
CID 23256929
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
CID 15981513
CID 15981513
(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
CID 25227644
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
(4S,6S)-4-[[(4R,6S)-6-[[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-phenylmethoxyethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-(iodomethyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 10605220
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane (CID 10855004) is tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane is COc1ccc(COCC[C@H]2CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@]4(CCC[C@@H](C[C@]56C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O5)[C@@H](COCc5ccccc5)O6)O4)O3)O2)cc1.
What is the InChIKey of tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane?
The InChIKey is XPACIOPQOIVARL-SAYXAJFISA-N. The full InChI is InChI=1S/C51H82O10Si2/c1-37-32-50(57-43(36-54-35-38-18-15-14-16-19-38)45(58-50)44(37)59-62(10,11)46(2,3)4)33-42-20-17-27-49(55-42)29-30-51(60-49)48(8,61-63(12,13)47(5,6)7)28-25-41(56-51)26-31-53-34-39-21-23-40(52-9)24-22-39/h14-16,18-19,21-24,37,41-45H,17,20,25-36H2,1-13H3/t37-,41+,42-,43+,44-,45+,48-,49+,50-,51-/m0/s1.
What are the key properties of tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane has a molecular weight of 911.38 g/mol, XLogP of 11.85, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 10855004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).