About [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate
[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 21044882) has the molecular formula C37H44O6
and a molecular weight of 584.75 g/mol. Its IUPAC name is [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate.
Molecular Properties
| Compound Name | [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate |
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| PubChem CID | 21044882 |
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| Molecular Formula | C37H44O6 |
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| Molecular Weight | 584.75 g/mol |
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| Exact Mass | 584.31 |
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| IUPAC Name | [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate |
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| SMILES | CC1c2cc(OOCC3CC=C(CCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CC=C(CCC4CO4)CC3)cc21 |
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| InChI | InChI=1S/C37H44O6/c1-24-35-19-29(42-37(38)28-12-9-26(10-13-28)11-14-32-23-40-32)15-17-33(35)34-18-16-30(20-36(24)34)43-41-21-27-7-5-25(6-8-27)3-2-4-31-22-39-31/h5,9,15-20,24,27-28,31-32H,2-4,6-8,10-14,21-23H2,1H3 |
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| InChIKey | YGSRRYOOHQDSOL-UHFFFAOYSA-N |
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| XLogP | 8.24 |
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| TPSA | 69.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.75 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate (CID 21044882) is [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate is CC1c2cc(OOCC3CC=C(CCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CC=C(CCC4CO4)CC3)cc21.
What is the InChIKey of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is YGSRRYOOHQDSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6/c1-24-35-19-29(42-37(38)28-12-9-26(10-13-28)11-14-32-23-40-32)15-17-33(35)34-18-16-30(20-36(24)34)43-41-21-27-7-5-25(6-8-27)3-2-4-31-22-39-31/h5,9,15-20,24,27-28,31-32H,2-4,6-8,10-14,21-23H2,1H3.
What are the key properties of [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate?
[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).