tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane

C57H61NO6Si — CID 10463397

IUPACtert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H61NO6Si/c1-56(2,3)65(51-23-15-9-16-24-51,52-25-17-10-18-26-52)64-42-54(62-40-43-27-33-48(59-4)34-28-43)55(63-41-44-29-35-49(60-5)36-30-44)53-39-58(53)57(45-19-11-7-12-20-45,46-21-13-8-14-22-46)47-31-37-50(61-6)38-32-47/h7-38,53-55H,39-42H2,1-6H3/t53-,54+,55+,58?/m0/s1
InChIKeyXUHGXKILPUDYOJ-IZHSIKLGSA-N
MW884.20 g/mol
LogP10.44
Rot. Bonds20

About tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane

tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane (PubChem CID 10463397) has the molecular formula C57H61NO6Si and a molecular weight of 884.20 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
PubChem CID10463397
Molecular FormulaC57H61NO6Si
Molecular Weight884.20 g/mol
Exact Mass883.43
IUPAC Nametert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H61NO6Si/c1-56(2,3)65(51-23-15-9-16-24-51,52-25-17-10-18-26-52)64-42-54(62-40-43-27-33-48(59-4)34-28-43)55(63-41-44-29-35-49(60-5)36-30-44)53-39-58(53)57(45-19-11-7-12-20-45,46-21-13-8-14-22-46)47-31-37-50(61-6)38-32-47/h7-38,53-55H,39-42H2,1-6H3/t53-,54+,55+,58?/m0/s1
InChIKeyXUHGXKILPUDYOJ-IZHSIKLGSA-N
XLogP10.44
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.20
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
tert-butyl-[(2S)-14-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]tetradecoxy]-diphenylsilane
CID 101416747
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
CID 102361173
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 176837310
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 154592632
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyethanol
CID 142497056
tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane
CID 71726043

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane (CID 10463397) is tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane is COc1ccc(CO[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane?
The InChIKey is XUHGXKILPUDYOJ-IZHSIKLGSA-N. The full InChI is InChI=1S/C57H61NO6Si/c1-56(2,3)65(51-23-15-9-16-24-51,52-25-17-10-18-26-52)64-42-54(62-40-43-27-33-48(59-4)34-28-43)55(63-41-44-29-35-49(60-5)36-30-44)53-39-58(53)57(45-19-11-7-12-20-45,46-21-13-8-14-22-46)47-31-37-50(61-6)38-32-47/h7-38,53-55H,39-42H2,1-6H3/t53-,54+,55+,58?/m0/s1.
What are the key properties of tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane?
tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane has a molecular weight of 884.20 g/mol, XLogP of 10.44, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane is sourced from PubChem (CID 10463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).