About [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
[4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 89435955) has the molecular formula C47H36O10
and a molecular weight of 760.79 g/mol. Its IUPAC name is [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
Molecular Properties
| Compound Name | [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate |
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| PubChem CID | 89435955 |
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| Molecular Formula | C47H36O10 |
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| Molecular Weight | 760.79 g/mol |
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| Exact Mass | 760.23 |
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| IUPAC Name | [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate |
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| SMILES | COc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc4c3C3(CC4)CCc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)c43)cc2)cc1 |
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| InChI | InChI=1S/C47H36O10/c1-52-35-17-9-31(10-18-35)43(48)54-37-21-13-33(14-22-37)45(50)56-39-7-3-5-29-25-27-47(41(29)39)28-26-30-6-4-8-40(42(30)47)57-46(51)34-15-23-38(24-16-34)55-44(49)32-11-19-36(53-2)20-12-32/h3-24H,25-28H2,1-2H3 |
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| InChIKey | OAHBHUGXTBJTRM-UHFFFAOYSA-N |
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| XLogP | 8.76 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 760.79 |
| LogP ≤ 5 | 8.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 89435955) is [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc4c3C3(CC4)CCc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)c43)cc2)cc1.
What is the InChIKey of [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is OAHBHUGXTBJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36O10/c1-52-35-17-9-31(10-18-35)43(48)54-37-21-13-33(14-22-37)45(50)56-39-7-3-5-29-25-27-47(41(29)39)28-26-30-6-4-8-40(42(30)47)57-46(51)34-15-23-38(24-16-34)55-44(49)32-11-19-36(53-2)20-12-32/h3-24H,25-28H2,1-2H3.
What are the key properties of [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 760.79 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 89435955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).