(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

C41H66N2O5Si2 — CID 11216293

IUPAC(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CC/C(C)=C(\CO[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H66N2O5Si2/c1-32(25-26-38-37(31-45-41(8,9)48-38)42-43-27-19-20-34(43)30-44-10)33(28-46-49(11,12)39(2,3)4)29-47-50(40(5,6)7,35-21-15-13-16-22-35)36-23-17-14-18-24-36/h13-18,21-24,34,38H,19-20,25-31H2,1-12H3/b33-32+,42-37+/t34-,38-/m1/s1
InChIKeyKFNPSYBLERQTRZ-RCEZGYAKSA-N
MW723.16 g/mol
LogP8.30
Rot. Bonds14

About (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine

(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (PubChem CID 11216293) has the molecular formula C41H66N2O5Si2 and a molecular weight of 723.16 g/mol. Its IUPAC name is (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
PubChem CID11216293
Molecular FormulaC41H66N2O5Si2
Molecular Weight723.16 g/mol
Exact Mass722.45
IUPAC Name(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
SMILESCOC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CC/C(C)=C(\CO[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H66N2O5Si2/c1-32(25-26-38-37(31-45-41(8,9)48-38)42-43-27-19-20-34(43)30-44-10)33(28-46-49(11,12)39(2,3)4)29-47-50(40(5,6)7,35-21-15-13-16-22-35)36-23-17-14-18-24-36/h13-18,21-24,34,38H,19-20,25-31H2,1-12H3/b33-32+,42-37+/t34-,38-/m1/s1
InChIKeyKFNPSYBLERQTRZ-RCEZGYAKSA-N
XLogP8.30
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.16
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,4S,6S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-5-imine
CID 21585733
(E,4R,6S)-4-[(11S)-11-[tert-butyl(dimethyl)silyl]oxydodecyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 10952457
(E,E)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methylhex-4-en-1-imine
CID 11215736
(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine
CID 11236295

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The IUPAC name of (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine (CID 11216293) is (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine.
What is the SMILES notation for (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The canonical SMILES for (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is COC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1CC/C(C)=C(\CO[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
The InChIKey is KFNPSYBLERQTRZ-RCEZGYAKSA-N. The full InChI is InChI=1S/C41H66N2O5Si2/c1-32(25-26-38-37(31-45-41(8,9)48-38)42-43-27-19-20-34(43)30-44-10)33(28-46-49(11,12)39(2,3)4)29-47-50(40(5,6)7,35-21-15-13-16-22-35)36-23-17-14-18-24-36/h13-18,21-24,34,38H,19-20,25-31H2,1-12H3/b33-32+,42-37+/t34-,38-/m1/s1.
What are the key properties of (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine?
(E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine has a molecular weight of 723.16 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-3-enyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine is sourced from PubChem (CID 11216293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).