(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

C37H61BrN2O6Si — CID 11585759

IUPAC(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
SMILESC=C(Br)[C@H](C[C@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H61BrN2O6Si/c1-26(21-35-32(25-44-37(7,8)45-35)39-40-19-13-14-30(40)24-41-9)20-27(2)33(43-23-29-15-17-31(42-10)18-16-29)22-34(28(3)38)46-47(11,12)36(4,5)6/h15-18,20,27,30,33-35H,3,13-14,19,21-25H2,1-2,4-12H3/b26-20+,39-32+/t27-,30-,33+,34+,35-/m1/s1
InChIKeyRGHQKWBWZYTTRS-ZMYSVYAISA-N
MW737.89 g/mol
LogP8.86
Rot. Bonds16

About (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

(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 (PubChem CID 11585759) has the molecular formula C37H61BrN2O6Si and a molecular weight of 737.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11585759
Molecular FormulaC37H61BrN2O6Si
Molecular Weight737.89 g/mol
Exact Mass736.35
IUPAC Name(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
SMILESC=C(Br)[C@H](C[C@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H61BrN2O6Si/c1-26(21-35-32(25-44-37(7,8)45-35)39-40-19-13-14-30(40)24-41-9)20-27(2)33(43-23-29-15-17-31(42-10)18-16-29)22-34(28(3)38)46-47(11,12)36(4,5)6/h15-18,20,27,30,33-35H,3,13-14,19,21-25H2,1-2,4-12H3/b26-20+,39-32+/t27-,30-,33+,34+,35-/m1/s1
InChIKeyRGHQKWBWZYTTRS-ZMYSVYAISA-N
XLogP8.86
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Br)[C@H](C[C@H](OCc1ccc(OC)cc1)[C@H](C)/C=C(\C)C[C@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is RGHQKWBWZYTTRS-ZMYSVYAISA-N. The full InChI is InChI=1S/C37H61BrN2O6Si/c1-26(21-35-32(25-44-37(7,8)45-35)39-40-19-13-14-30(40)24-41-9)20-27(2)33(43-23-29-15-17-31(42-10)18-16-29)22-34(28(3)38)46-47(11,12)36(4,5)6/h15-18,20,27,30,33-35H,3,13-14,19,21-25H2,1-2,4-12H3/b26-20+,39-32+/t27-,30-,33+,34+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 737.89 g/mol, XLogP of 8.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11585759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).