tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane

C50H70O8Si2 — CID 10985732

IUPACtert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
SMILESCC1(C)OC[C@H](/C=C/[C@H]2C=CC[C@@H]3O[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](OCc4ccccc4)[C@H]3O2)O1
InChIInChI=1S/C50H70O8Si2/c1-48(2,3)59(9,10)58-43-33-44-46(56-41(43)31-32-53-60(49(4,5)6,39-24-16-12-17-25-39)40-26-18-13-19-27-40)47(51-34-36-21-14-11-15-22-36)45-42(55-44)28-20-23-37(54-45)29-30-38-35-52-50(7,8)57-38/h11-27,29-30,37-38,41-47H,28,31-35H2,1-10H3/b30-29+/t37-,38+,41-,42+,43+,44-,45+,46-,47-/m1/s1
InChIKeyFNEHGNMYUKQNCV-XMTHCMFZSA-N
MW855.27 g/mol
LogP9.28
Rot. Bonds13

About tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane (PubChem CID 10985732) has the molecular formula C50H70O8Si2 and a molecular weight of 855.27 g/mol. Its IUPAC name is tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
PubChem CID10985732
Molecular FormulaC50H70O8Si2
Molecular Weight855.27 g/mol
Exact Mass854.46
IUPAC Nametert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
SMILESCC1(C)OC[C@H](/C=C/[C@H]2C=CC[C@@H]3O[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](OCc4ccccc4)[C@H]3O2)O1
InChIInChI=1S/C50H70O8Si2/c1-48(2,3)59(9,10)58-43-33-44-46(56-41(43)31-32-53-60(49(4,5)6,39-24-16-12-17-25-39)40-26-18-13-19-27-40)47(51-34-36-21-14-11-15-22-36)45-42(55-44)28-20-23-37(54-45)29-30-38-35-52-50(7,8)57-38/h11-27,29-30,37-38,41-47H,28,31-35H2,1-10H3/b30-29+/t37-,38+,41-,42+,43+,44-,45+,46-,47-/m1/s1
InChIKeyFNEHGNMYUKQNCV-XMTHCMFZSA-N
XLogP9.28
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.27
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane with MolForge

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Related Compounds

2-[(2S,3S,4S,4aR,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-3-trimethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]ethyl-triphenylphosphanium
CID 11829238
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11083458
tert-butyl-[2-[2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-1,3-dioxolan-2-yl]ethoxy]-diphenylsilane
CID 101419414
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 42624752
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
(2S,5S)-2-[2-[(2S,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-phenylmethoxyoxan-2-yl]ethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-3-ol
CID 178184655
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
tert-butyl-[[(1R,2R,3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S)-2,2-dimethyl-5-[2-(oxiran-2-yl)propan-2-yl]-1,3-dioxan-4-yl]-3-methyl-3-(phenylmethoxymethyl)cyclohexyl]methoxy]-diphenylsilane
CID 10771709
tert-butyl-[3-[(1R,3S,5R,7R,9S,10S,12R,14S,16R,19R,21S,23Z)-14-methyl-19-phenyl-9-phenylmethoxy-2,6,11,15,18,20-hexaoxapentacyclo[12.10.0.03,12.05,10.016,21]tetracos-23-en-7-yl]propoxy]-diphenylsilane
CID 10909026
3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal
CID 101401710

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane (CID 10985732) is tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane is CC1(C)OC[C@H](/C=C/[C@H]2C=CC[C@@H]3O[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4[C@H](OCc4ccccc4)[C@H]3O2)O1.
What is the InChIKey of tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane?
The InChIKey is FNEHGNMYUKQNCV-XMTHCMFZSA-N. The full InChI is InChI=1S/C50H70O8Si2/c1-48(2,3)59(9,10)58-43-33-44-46(56-41(43)31-32-53-60(49(4,5)6,39-24-16-12-17-25-39)40-26-18-13-19-27-40)47(51-34-36-21-14-11-15-22-36)45-42(55-44)28-20-23-37(54-45)29-30-38-35-52-50(7,8)57-38/h11-27,29-30,37-38,41-47H,28,31-35H2,1-10H3/b30-29+/t37-,38+,41-,42+,43+,44-,45+,46-,47-/m1/s1.
What are the key properties of tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane has a molecular weight of 855.27 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 10985732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).