About 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone (PubChem CID 22407315) has the molecular formula C35H45NO9
and a molecular weight of 623.74 g/mol. Its IUPAC name is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone.
Molecular Properties
| Compound Name | 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone |
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| PubChem CID | 22407315 |
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| Molecular Formula | C35H45NO9 |
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| Molecular Weight | 623.74 g/mol |
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| Exact Mass | 623.31 |
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| IUPAC Name | 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone |
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| SMILES | COCCOCCOCCOCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C35H45NO9/c1-39-19-20-42-21-22-43-23-24-44-27-33(38)36-26-31(37)25-32(36)35(40-2,41-3)45-34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,31-32,37H,19-27H2,1-3H3 |
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| InChIKey | WUZHCJQMABRLPB-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 105.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 623.74 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The IUPAC name of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone (CID 22407315) is 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone.
What is the SMILES notation for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The canonical SMILES for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone is COCCOCCOCCOCC(=O)N1CC(O)CC1C(OC)(OC)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
The InChIKey is WUZHCJQMABRLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO9/c1-39-19-20-42-21-22-43-23-24-44-27-33(38)36-26-31(37)25-32(36)35(40-2,41-3)45-34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,31-32,37H,19-27H2,1-3H3.
What are the key properties of 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone?
1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone has a molecular weight of 623.74 g/mol, XLogP of 3.60, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[dimethoxy(trityloxy)methyl]-4-hydroxypyrrolidin-1-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone is sourced from PubChem (CID 22407315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).