tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane

C56H85IO6Si2 — CID 46176772

IUPACtert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H](/C=C/I)[C@@H](C)/C=C/[C@H](C)C[C@H]2CCC[C@@H](C[C@H]3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C56H85IO6Si2/c1-41(2)64(42(3)4,43(5)6)63-52-38-50(33-35-60-65(56(9,10)11,53-22-15-13-16-23-53)54-24-17-14-18-25-54)62-51(39-52)37-49-21-19-20-48(61-49)36-44(7)26-27-45(8)55(32-34-57)59-40-46-28-30-47(58-12)31-29-46/h13-18,22-32,34,41-45,48-52,55H,19-21,33,35-40H2,1-12H3/b27-26+,34-32+/t44-,45-,48+,49-,50+,51-,52-,55-/m0/s1
InChIKeyNMDSITABEYVCHU-GDHGXJQDSA-N
MW1037.37 g/mol
LogP14.15
Rot. Bonds23

About tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane (PubChem CID 46176772) has the molecular formula C56H85IO6Si2 and a molecular weight of 1037.37 g/mol. Its IUPAC name is tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
PubChem CID46176772
Molecular FormulaC56H85IO6Si2
Molecular Weight1037.37 g/mol
Exact Mass1036.49
IUPAC Nametert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H](/C=C/I)[C@@H](C)/C=C/[C@H](C)C[C@H]2CCC[C@@H](C[C@H]3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C56H85IO6Si2/c1-41(2)64(42(3)4,43(5)6)63-52-38-50(33-35-60-65(56(9,10)11,53-22-15-13-16-23-53)54-24-17-14-18-25-54)62-51(39-52)37-49-21-19-20-48(61-49)36-44(7)26-27-45(8)55(32-34-57)59-40-46-28-30-47(58-12)31-29-46/h13-18,22-32,34,41-45,48-52,55H,19-21,33,35-40H2,1-12H3/b27-26+,34-32+/t44-,45-,48+,49-,50+,51-,52-,55-/m0/s1
InChIKeyNMDSITABEYVCHU-GDHGXJQDSA-N
XLogP14.15
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.37
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane with MolForge

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Related Compounds

(2S,6R,7S)-9,9-dibromo-1-[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]-2-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-methylnon-8-en-4-one
CID 11600334
2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone
CID 57343459
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
tert-butyl-[(2R,3R)-2-[[(6S)-7-[(2S,6S)-6-(iodomethyl)oxan-2-yl]-6-[(4-methoxyphenyl)methoxy]hept-1-en-3-yl]oxy-dimethylsilyl]oxy-3-methylpent-4-enoxy]-diphenylsilane
CID 101214465
(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-3-ol
CID 11180922
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714
1-[(2S,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]-3-[(2R,3S,6S)-6-[(E,2S)-5,5-dimethyl-2-tri(propan-2-yl)silyloxyhex-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 101201670
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
3-[(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl acetate
CID 11388218

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane (CID 46176772) is tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane is COc1ccc(CO[C@@H](/C=C/I)[C@@H](C)/C=C/[C@H](C)C[C@H]2CCC[C@@H](C[C@H]3C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)O2)cc1.
What is the InChIKey of tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane?
The InChIKey is NMDSITABEYVCHU-GDHGXJQDSA-N. The full InChI is InChI=1S/C56H85IO6Si2/c1-41(2)64(42(3)4,43(5)6)63-52-38-50(33-35-60-65(56(9,10)11,53-22-15-13-16-23-53)54-24-17-14-18-25-54)62-51(39-52)37-49-21-19-20-48(61-49)36-44(7)26-27-45(8)55(32-34-57)59-40-46-28-30-47(58-12)31-29-46/h13-18,22-32,34,41-45,48-52,55H,19-21,33,35-40H2,1-12H3/b27-26+,34-32+/t44-,45-,48+,49-,50+,51-,52-,55-/m0/s1.
What are the key properties of tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane has a molecular weight of 1037.37 g/mol, XLogP of 14.15, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2R,4S,6S)-6-[[(2S,6R)-6-[(2R,3E,5S,6R,7E)-8-iodo-6-[(4-methoxyphenyl)methoxy]-2,5-dimethylocta-3,7-dienyl]oxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 46176772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).