(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine

C51H98N2O8Si3 — CID 11535317

IUPAC(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine
SMILESCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98N2O8Si3/c1-21-22-25-46(56-36-39-26-28-41(55-14)29-27-39)47(61-64(19,20)50(8,9)10)33-31-43(60-63(17,18)49(5,6)7)35-42(59-62(15,16)48(2,3)4)30-32-45-44(38-57-51(11,12)58-45)52-53-34-23-24-40(53)37-54-13/h26-29,40,42-43,45-47H,21-25,30-38H2,1-20H3/b52-44+/t40-,42-,43+,45-,46-,47-/m1/s1
InChIKeyZDARSSPEWMHVKO-ZPXIWBDDSA-N
MW951.61 g/mol
LogP13.51
Rot. Bonds25

About (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine

(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine (PubChem CID 11535317) has the molecular formula C51H98N2O8Si3 and a molecular weight of 951.61 g/mol. Its IUPAC name is (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine
PubChem CID11535317
Molecular FormulaC51H98N2O8Si3
Molecular Weight951.61 g/mol
Exact Mass950.66
IUPAC Name(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine
SMILESCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C51H98N2O8Si3/c1-21-22-25-46(56-36-39-26-28-41(55-14)29-27-39)47(61-64(19,20)50(8,9)10)33-31-43(60-63(17,18)49(5,6)7)35-42(59-62(15,16)48(2,3)4)30-32-45-44(38-57-51(11,12)58-45)52-53-34-23-24-40(53)37-54-13/h26-29,40,42-43,45-47H,21-25,30-38H2,1-20H3/b52-44+/t40-,42-,43+,45-,46-,47-/m1/s1
InChIKeyZDARSSPEWMHVKO-ZPXIWBDDSA-N
XLogP13.51
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.61
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine with MolForge

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Related Compounds

(E,4R)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 134837827
(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,4R)-4-[(2E,4R,5S,7S)-8-bromo-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylnona-2,8-dienyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11585759
(E,4R)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11693306
[(5R,6R,9S,11R)-6,9,11-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(4R,5Z,6R)-6-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]tridecan-5-yl] 2,2-dimethylpropanoate
CID 11693861
(E,4R)-4-[(E,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-9-trimethylsilylnon-2-en-8-ynyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11707512
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]ethanimine
CID 46201368

Frequently Asked Questions

What is the IUPAC name of (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine?
The IUPAC name of (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine (CID 11535317) is (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine.
What is the SMILES notation for (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine?
The canonical SMILES for (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine is CCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](CC[C@@H](C[C@@H](CC[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine?
The InChIKey is ZDARSSPEWMHVKO-ZPXIWBDDSA-N. The full InChI is InChI=1S/C51H98N2O8Si3/c1-21-22-25-46(56-36-39-26-28-41(55-14)29-27-39)47(61-64(19,20)50(8,9)10)33-31-43(60-63(17,18)49(5,6)7)35-42(59-62(15,16)48(2,3)4)30-32-45-44(38-57-51(11,12)58-45)52-53-34-23-24-40(53)37-54-13/h26-29,40,42-43,45-47H,21-25,30-38H2,1-20H3/b52-44+/t40-,42-,43+,45-,46-,47-/m1/s1.
What are the key properties of (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine?
(E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine has a molecular weight of 951.61 g/mol, XLogP of 13.51, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-[(3R,5S,8R,9R)-3,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]tridecyl]-1,3-dioxan-5-imine is sourced from PubChem (CID 11535317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).