[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane

C47H64O7Si2 — CID 102074139

IUPAC[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane
SMILESC#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C47H64O7Si2/c1-13-46(54-56(14-2,15-3)16-4,44(35-53-55(11,12)45(5,6)7)51-34-37-22-28-41(48-8)29-23-37)36-52-47(38-20-18-17-19-21-38,39-24-30-42(49-9)31-25-39)40-26-32-43(50-10)33-27-40/h1,17-33,44H,14-16,34-36H2,2-12H3/t44-,46-/m0/s1
InChIKeyAZZYVTPGWLGEOF-OGUWKBQDSA-N
MW797.19 g/mol
LogP11.02
Rot. Bonds21

About [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane

[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane (PubChem CID 102074139) has the molecular formula C47H64O7Si2 and a molecular weight of 797.19 g/mol. Its IUPAC name is [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane
PubChem CID102074139
Molecular FormulaC47H64O7Si2
Molecular Weight797.19 g/mol
Exact Mass796.42
IUPAC Name[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane
SMILESC#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C47H64O7Si2/c1-13-46(54-56(14-2,15-3)16-4,44(35-53-55(11,12)45(5,6)7)51-34-37-22-28-41(48-8)29-23-37)36-52-47(38-20-18-17-19-21-38,39-24-30-42(49-9)31-25-39)40-26-32-43(50-10)33-27-40/h1,17-33,44H,14-16,34-36H2,2-12H3/t44-,46-/m0/s1
InChIKeyAZZYVTPGWLGEOF-OGUWKBQDSA-N
XLogP11.02
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.19
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane?
The IUPAC name of [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane (CID 102074139) is [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane?
The canonical SMILES for [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane is C#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.
What is the InChIKey of [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane?
The InChIKey is AZZYVTPGWLGEOF-OGUWKBQDSA-N. The full InChI is InChI=1S/C47H64O7Si2/c1-13-46(54-56(14-2,15-3)16-4,44(35-53-55(11,12)45(5,6)7)51-34-37-22-28-41(48-8)29-23-37)36-52-47(38-20-18-17-19-21-38,39-24-30-42(49-9)31-25-39)40-26-32-43(50-10)33-27-40/h1,17-33,44H,14-16,34-36H2,2-12H3/t44-,46-/m0/s1.
What are the key properties of [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane?
[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane has a molecular weight of 797.19 g/mol, XLogP of 11.02, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane is sourced from PubChem (CID 102074139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).