(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

C39H68N2O7Si — CID 11693306

IUPAC(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
SMILESCCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CC[C@@H](C[C@@H](CC[C@H]2OC(C)(C)OC/C2=N\N2CCC[C@@H]2COC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C39H68N2O7Si/c1-11-12-15-36(44-26-29-16-18-31(43-8)19-17-29)37-23-20-32(46-37)25-33(48-49(9,10)38(2,3)4)21-22-35-34(28-45-39(5,6)47-35)40-41-24-13-14-30(41)27-42-7/h16-19,30,32-33,35-37H,11-15,20-28H2,1-10H3/b40-34+/t30-,32+,33-,35-,36+,37+/m1/s1
InChIKeyDVENFOSHHRXUNH-MSBXVOQVSA-N
MW705.07 g/mol
LogP8.50
Rot. Bonds18

About (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

(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 (PubChem CID 11693306) has the molecular formula C39H68N2O7Si and a molecular weight of 705.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11693306
Molecular FormulaC39H68N2O7Si
Molecular Weight705.07 g/mol
Exact Mass704.48
IUPAC Name(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
SMILESCCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CC[C@@H](C[C@@H](CC[C@H]2OC(C)(C)OC/C2=N\N2CCC[C@@H]2COC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C39H68N2O7Si/c1-11-12-15-36(44-26-29-16-18-31(43-8)19-17-29)37-23-20-32(46-37)25-33(48-49(9,10)38(2,3)4)21-22-35-34(28-45-39(5,6)47-35)40-41-24-13-14-30(41)27-42-7/h16-19,30,32-33,35-37H,11-15,20-28H2,1-10H3/b40-34+/t30-,32+,33-,35-,36+,37+/m1/s1
InChIKeyDVENFOSHHRXUNH-MSBXVOQVSA-N
XLogP8.50
TPSA80.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](OCc1ccc(OC)cc1)[C@@H]1CC[C@@H](C[C@@H](CC[C@H]2OC(C)(C)OC/C2=N\N2CCC[C@@H]2COC)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (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?
The InChIKey is DVENFOSHHRXUNH-MSBXVOQVSA-N. The full InChI is InChI=1S/C39H68N2O7Si/c1-11-12-15-36(44-26-29-16-18-31(43-8)19-17-29)37-23-20-32(46-37)25-33(48-49(9,10)38(2,3)4)21-22-35-34(28-45-39(5,6)47-35)40-41-24-13-14-30(41)27-42-7/h16-19,30,32-33,35-37H,11-15,20-28H2,1-10H3/b40-34+/t30-,32+,33-,35-,36+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 705.07 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11693306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).