About bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123507458) has the molecular formula C26H33FO8S
and a molecular weight of 524.61 g/mol. Its IUPAC name is bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
Molecular Properties
| Compound Name | bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate |
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| PubChem CID | 123507458 |
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| Molecular Formula | C26H33FO8S |
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| Molecular Weight | 524.61 g/mol |
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| Exact Mass | 524.19 |
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| IUPAC Name | bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate |
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| SMILES | Cc1cc(SCC2CC3C(C(=O)OCOC(=O)C(C)C)C3C2C(=O)OCOC(=O)C(C)C)ccc1F |
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| InChI | InChI=1S/C26H33FO8S/c1-13(2)23(28)32-11-34-25(30)20-16(10-36-17-6-7-19(27)15(5)8-17)9-18-21(20)22(18)26(31)35-12-33-24(29)14(3)4/h6-8,13-14,16,18,20-22H,9-12H2,1-5H3 |
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| InChIKey | MMCDWQFOZZCNLG-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.61 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123507458) is bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is Cc1cc(SCC2CC3C(C(=O)OCOC(=O)C(C)C)C3C2C(=O)OCOC(=O)C(C)C)ccc1F.
What is the InChIKey of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is MMCDWQFOZZCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO8S/c1-13(2)23(28)32-11-34-25(30)20-16(10-36-17-6-7-19(27)15(5)8-17)9-18-21(20)22(18)26(31)35-12-33-24(29)14(3)4/h6-8,13-14,16,18,20-22H,9-12H2,1-5H3.
What are the key properties of bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 524.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoyloxymethyl) 3-[(4-fluoro-3-methylphenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).