tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane

C52H56O5Si — CID 139249881

IUPACtert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C52H56O5Si/c1-51(2,3)58(49-26-16-8-17-27-49,50-28-18-9-19-29-50)56-35-34-42-36-47(39-54-38-41-30-32-46(53-4)33-31-41)57-48(37-42)40-55-52(43-20-10-5-11-21-43,44-22-12-6-13-23-44)45-24-14-7-15-25-45/h5-34,47-48H,35-40H2,1-4H3/b42-34+/t47-,48+/m1/s1
InChIKeyPJKFKXSMWXRSMT-FMHGGJNISA-N
MW789.10 g/mol
LogP10.27
Rot. Bonds16

About tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane

tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane (PubChem CID 139249881) has the molecular formula C52H56O5Si and a molecular weight of 789.10 g/mol. Its IUPAC name is tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
PubChem CID139249881
Molecular FormulaC52H56O5Si
Molecular Weight789.10 g/mol
Exact Mass788.39
IUPAC Nametert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C52H56O5Si/c1-51(2,3)58(49-26-16-8-17-27-49,50-28-18-9-19-29-50)56-35-34-42-36-47(39-54-38-41-30-32-46(53-4)33-31-41)57-48(37-42)40-55-52(43-20-10-5-11-21-43,44-22-12-6-13-23-44)45-24-14-7-15-25-45/h5-34,47-48H,35-40H2,1-4H3/b42-34+/t47-,48+/m1/s1
InChIKeyPJKFKXSMWXRSMT-FMHGGJNISA-N
XLogP10.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane (CID 139249881) is tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane is COc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1.
What is the InChIKey of tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane?
The InChIKey is PJKFKXSMWXRSMT-FMHGGJNISA-N. The full InChI is InChI=1S/C52H56O5Si/c1-51(2,3)58(49-26-16-8-17-27-49,50-28-18-9-19-29-50)56-35-34-42-36-47(39-54-38-41-30-32-46(53-4)33-31-41)57-48(37-42)40-55-52(43-20-10-5-11-21-43,44-22-12-6-13-23-44)45-24-14-7-15-25-45/h5-34,47-48H,35-40H2,1-4H3/b42-34+/t47-,48+/m1/s1.
What are the key properties of tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane?
tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane has a molecular weight of 789.10 g/mol, XLogP of 10.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane is sourced from PubChem (CID 139249881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).