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

C33H41IO4Si — CID 11974079

IUPACtert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CI)O2)cc1
InChIInChI=1S/C33H41IO4Si/c1-33(2,3)39(31-11-7-5-8-12-31,32-13-9-6-10-14-32)37-20-19-27-21-29(23-34)38-30(22-27)25-36-24-26-15-17-28(35-4)18-16-26/h5-19,29-30H,20-25H2,1-4H3/b27-19-/t29-,30+/m0/s1
InChIKeyPQWUNTRRCUOALD-NRJOVEOLSA-N
MW656.68 g/mol
LogP6.70
Rot. Bonds11

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

tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane (PubChem CID 11974079) has the molecular formula C33H41IO4Si and a molecular weight of 656.68 g/mol. Its IUPAC name is tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
PubChem CID11974079
Molecular FormulaC33H41IO4Si
Molecular Weight656.68 g/mol
Exact Mass656.18
IUPAC Nametert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
SMILESCOc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CI)O2)cc1
InChIInChI=1S/C33H41IO4Si/c1-33(2,3)39(31-11-7-5-8-12-31,32-13-9-6-10-14-32)37-20-19-27-21-29(23-34)38-30(22-27)25-36-24-26-15-17-28(35-4)18-16-26/h5-19,29-30H,20-25H2,1-4H3/b27-19-/t29-,30+/m0/s1
InChIKeyPQWUNTRRCUOALD-NRJOVEOLSA-N
XLogP6.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane (CID 11974079) is tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane is COc1ccc(COC[C@H]2C/C(=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](CI)O2)cc1.
What is the InChIKey of tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane?
The InChIKey is PQWUNTRRCUOALD-NRJOVEOLSA-N. The full InChI is InChI=1S/C33H41IO4Si/c1-33(2,3)39(31-11-7-5-8-12-31,32-13-9-6-10-14-32)37-20-19-27-21-29(23-34)38-30(22-27)25-36-24-26-15-17-28(35-4)18-16-26/h5-19,29-30H,20-25H2,1-4H3/b27-19-/t29-,30+/m0/s1.
What are the key properties of tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane?
tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane has a molecular weight of 656.68 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane is sourced from PubChem (CID 11974079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).