tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane

C33H51NO3Si — CID 50936682

IUPACtert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane
SMILESCOC[C@@H]1C[C@@H](OC(C)(C)C)CN1C/C(C)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H51NO3Si/c1-27(24-34-25-29(37-32(2,3)4)23-28(34)26-35-8)17-15-16-22-36-38(33(5,6)7,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-14,17-21,28-29H,15-16,22-26H2,1-8H3/b27-17+/t28-,29+/m0/s1
InChIKeyRJBIWSAVZGAIBV-YSEONISGSA-N
MW537.86 g/mol
LogP6.19
Rot. Bonds12

About tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane

tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane (PubChem CID 50936682) has the molecular formula C33H51NO3Si and a molecular weight of 537.86 g/mol. Its IUPAC name is tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane
PubChem CID50936682
Molecular FormulaC33H51NO3Si
Molecular Weight537.86 g/mol
Exact Mass537.36
IUPAC Nametert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane
SMILESCOC[C@@H]1C[C@@H](OC(C)(C)C)CN1C/C(C)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H51NO3Si/c1-27(24-34-25-29(37-32(2,3)4)23-28(34)26-35-8)17-15-16-22-36-38(33(5,6)7,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-14,17-21,28-29H,15-16,22-26H2,1-8H3/b27-17+/t28-,29+/m0/s1
InChIKeyRJBIWSAVZGAIBV-YSEONISGSA-N
XLogP6.19
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.86
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane (CID 50936682) is tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane is COC[C@@H]1C[C@@H](OC(C)(C)C)CN1C/C(C)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane?
The InChIKey is RJBIWSAVZGAIBV-YSEONISGSA-N. The full InChI is InChI=1S/C33H51NO3Si/c1-27(24-34-25-29(37-32(2,3)4)23-28(34)26-35-8)17-15-16-22-36-38(33(5,6)7,30-18-11-9-12-19-30)31-20-13-10-14-21-31/h9-14,17-21,28-29H,15-16,22-26H2,1-8H3/b27-17+/t28-,29+/m0/s1.
What are the key properties of tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane?
tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane has a molecular weight of 537.86 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-6-[(2S,4R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-5-methylhex-4-enoxy]-diphenylsilane is sourced from PubChem (CID 50936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).