(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

C40H68N2O6Si2 — CID 11707512

About (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

(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 (PubChem CID 11707512) has the molecular formula C40H68N2O6Si2 and a molecular weight of 729.16 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11707512
• Molecular Formula: C40H68N2O6Si2
• Molecular Weight: 729.16 g/mol
• Exact Mass: 728.46
• IUPAC Name: (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
• SMILES: COC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1C/C(C)=C/[C@H](C)[C@@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C40H68N2O6Si2/c1-30(25-38-36(29-46-40(6,7)47-38)41-42-22-15-16-33(42)28-43-8)24-31(2)37(45-27-32-17-19-34(44-9)20-18-32)26-35(21-23-49(10,11)12)48-50(13,14)39(3,4)5/h17-20,24,31,33,35,37-38H,15-16,22,25-29H2,1-14H3/b30-24+,41-36+/t31-,33+,35+,37+,38+/m0/s1
• InChIKey: BVLRQVUCAFHPPP-ZLKKQKSASA-N
• XLogP: 8.83
• TPSA: 70.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.16
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC[C@H]1CCCN1/N=C1\COC(C)(C)O[C@@H]1C/C(C)=C/[C@H](C)[C@@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.

What is the InChIKey of (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?

The InChIKey is BVLRQVUCAFHPPP-ZLKKQKSASA-N. The full InChI is InChI=1S/C40H68N2O6Si2/c1-30(25-38-36(29-46-40(6,7)47-38)41-42-22-15-16-33(42)28-43-8)24-31(2)37(45-27-32-17-19-34(44-9)20-18-32)26-35(21-23-49(10,11)12)48-50(13,14)39(3,4)5/h17-20,24,31,33,35,37-38H,15-16,22,25-29H2,1-14H3/b30-24+,41-36+/t31-,33+,35+,37+,38+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 729.16 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11707512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).