(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

C38H68N2O5Si — CID 10952457

About (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

(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 (PubChem CID 10952457) has the molecular formula C38H68N2O5Si and a molecular weight of 661.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10952457
• Molecular Formula: C38H68N2O5Si
• Molecular Weight: 661.06 g/mol
• Exact Mass: 660.49
• IUPAC Name: (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
• SMILES: COC[C@H]1CCCN1/N=C1\[C@@H](CCCCCCCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C38H68N2O5Si/c1-31(45-46(8,9)37(2,3)4)22-17-14-12-10-11-13-15-20-26-34-36(39-40-27-21-25-33(40)29-41-7)35(44-38(5,6)43-34)30-42-28-32-23-18-16-19-24-32/h16,18-19,23-24,31,33-35H,10-15,17,20-22,25-30H2,1-9H3/b39-36+/t31-,33+,34+,35+/m0/s1
• InChIKey: UYHABFCHSMUMSF-NXHGIXNUSA-N
• XLogP: 9.50
• TPSA: 61.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.06
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC[C@H]1CCCN1/N=C1\[C@@H](CCCCCCCCCC[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O[C@@H]1COCc1ccccc1.

What is the InChIKey of (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?

The InChIKey is UYHABFCHSMUMSF-NXHGIXNUSA-N. The full InChI is InChI=1S/C38H68N2O5Si/c1-31(45-46(8,9)37(2,3)4)22-17-14-12-10-11-13-15-20-26-34-36(39-40-27-21-25-33(40)29-41-7)35(44-38(5,6)43-34)30-42-28-32-23-18-16-19-24-32/h16,18-19,23-24,31,33-35H,10-15,17,20-22,25-30H2,1-9H3/b39-36+/t31-,33+,34+,35+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 661.06 g/mol, XLogP of 9.50, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10952457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).