About methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate
methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate (PubChem CID 153435948) has the molecular formula C37H26O8
and a molecular weight of 598.61 g/mol. Its IUPAC name is methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate.
Molecular Properties
| Compound Name | methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate |
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| PubChem CID | 153435948 |
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| Molecular Formula | C37H26O8 |
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| Molecular Weight | 598.61 g/mol |
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| Exact Mass | 598.16 |
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| IUPAC Name | methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate |
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| SMILES | COC(=O)C(CC#CC1(O)c2ccccc2Oc2ccccc21)(CC#CC1(O)c2ccccc2Oc2ccccc21)C(=O)C=O |
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| InChI | InChI=1S/C37H26O8/c1-43-34(40)35(33(39)24-38,20-10-22-36(41)25-12-2-6-16-29(25)44-30-17-7-3-13-26(30)36)21-11-23-37(42)27-14-4-8-18-31(27)45-32-19-9-5-15-28(32)37/h2-9,12-19,24,41-42H,20-21H2,1H3 |
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| InChIKey | BZHAPEMUAGUMDD-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 119.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 598.61 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate?
The IUPAC name of methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate (CID 153435948) is methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate.
What is the SMILES notation for methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate?
The canonical SMILES for methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate is COC(=O)C(CC#CC1(O)c2ccccc2Oc2ccccc21)(CC#CC1(O)c2ccccc2Oc2ccccc21)C(=O)C=O.
What is the InChIKey of methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate?
The InChIKey is BZHAPEMUAGUMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26O8/c1-43-34(40)35(33(39)24-38,20-10-22-36(41)25-12-2-6-16-29(25)44-30-17-7-3-13-26(30)36)21-11-23-37(42)27-14-4-8-18-31(27)45-32-19-9-5-15-28(32)37/h2-9,12-19,24,41-42H,20-21H2,1H3.
What are the key properties of methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate?
methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate has a molecular weight of 598.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(9-hydroxyxanthen-9-yl)-2-[3-(9-hydroxyxanthen-9-yl)prop-2-ynyl]-2-oxaldehydoylpent-4-ynoate is sourced from PubChem (CID 153435948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).