tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane

C44H57IO8Si — CID 11147284

IUPACtert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane
SMILESCOCO[C@H](C)[C@@H](C[C@H](C/C(I)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)c(OC)c1)OCc1ccc(OC)cc1
InChIInChI=1S/C44H57IO8Si/c1-33(52-32-46-5)42(51-30-34-19-22-37(47-6)23-20-34)29-38(50-31-35-21-24-41(48-7)43(27-35)49-8)28-36(45)25-26-53-54(44(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-25,27,33,38,42H,26,28-32H2,1-8H3/b36-25+/t33-,38+,42-/m1/s1
InChIKeyPBZBGFBGFYVYDR-XISJXOAQSA-N
MW868.92 g/mol
LogP8.87
Rot. Bonds22

About tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane

tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane (PubChem CID 11147284) has the molecular formula C44H57IO8Si and a molecular weight of 868.92 g/mol. Its IUPAC name is tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane
PubChem CID11147284
Molecular FormulaC44H57IO8Si
Molecular Weight868.92 g/mol
Exact Mass868.29
IUPAC Nametert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane
SMILESCOCO[C@H](C)[C@@H](C[C@H](C/C(I)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)c(OC)c1)OCc1ccc(OC)cc1
InChIInChI=1S/C44H57IO8Si/c1-33(52-32-46-5)42(51-30-34-19-22-37(47-6)23-20-34)29-38(50-31-35-21-24-41(48-7)43(27-35)49-8)28-36(45)25-26-53-54(44(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-25,27,33,38,42H,26,28-32H2,1-8H3/b36-25+/t33-,38+,42-/m1/s1
InChIKeyPBZBGFBGFYVYDR-XISJXOAQSA-N
XLogP8.87
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.92
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-2-methylpent-3-enoic acid
CID 102263688
(2S,4S,5S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-1-phenylmethoxyoct-7-en-4-ol
CID 102089644
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
2-[[(E,2R,3R,5R)-7-bromo-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[tert-butyl(diphenyl)silyl]oxynon-7-en-3-yl]oxymethoxy]ethyl-trimethylsilane
CID 101395991
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane
CID 101039117
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane (CID 11147284) is tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane is COCO[C@H](C)[C@@H](C[C@H](C/C(I)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)c(OC)c1)OCc1ccc(OC)cc1.
What is the InChIKey of tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane?
The InChIKey is PBZBGFBGFYVYDR-XISJXOAQSA-N. The full InChI is InChI=1S/C44H57IO8Si/c1-33(52-32-46-5)42(51-30-34-19-22-37(47-6)23-20-34)29-38(50-31-35-21-24-41(48-7)43(27-35)49-8)28-36(45)25-26-53-54(44(2,3)4,39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-25,27,33,38,42H,26,28-32H2,1-8H3/b36-25+/t33-,38+,42-/m1/s1.
What are the key properties of tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane?
tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane has a molecular weight of 868.92 g/mol, XLogP of 8.87, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane is sourced from PubChem (CID 11147284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).