About [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
[(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69353879) has the molecular formula C30H35NO9S
and a molecular weight of 585.68 g/mol. Its IUPAC name is [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| PubChem CID | 69353879 |
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| Molecular Formula | C30H35NO9S |
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| Molecular Weight | 585.68 g/mol |
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| Exact Mass | 585.20 |
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| IUPAC Name | [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| SMILES | CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1OC |
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| InChI | InChI=1S/C30H35NO9S/c1-3-9-22-20-24(39-23-10-5-4-6-11-23)13-15-26(22)37-18-8-19-38-27-16-14-25(21-28(27)36-2)41(34,35)31-17-7-12-29(31)40-30(32)33/h4-6,10-11,13-16,20-21,29H,3,7-9,12,17-19H2,1-2H3,(H,32,33)/t29-/m1/s1 |
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| InChIKey | LFSKTJIYPOXWGX-GDLZYMKVSA-N |
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| XLogP | 6.09 |
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| TPSA | 120.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.68 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69353879) is [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1OC.
What is the InChIKey of [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is LFSKTJIYPOXWGX-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35NO9S/c1-3-9-22-20-24(39-23-10-5-4-6-11-23)13-15-26(22)37-18-8-19-38-27-16-14-25(21-28(27)36-2)41(34,35)31-17-7-12-29(31)40-30(32)33/h4-6,10-11,13-16,20-21,29H,3,7-9,12,17-19H2,1-2H3,(H,32,33)/t29-/m1/s1.
What are the key properties of [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 585.68 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-methoxy-4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69353879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).