About 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one
3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one (PubChem CID 10140002) has the molecular formula C23H32O6S2
and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one.
Molecular Properties
| Compound Name | 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one |
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| PubChem CID | 10140002 |
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| Molecular Formula | C23H32O6S2 |
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| Molecular Weight | 468.64 g/mol |
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| Exact Mass | 468.16 |
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| IUPAC Name | 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one |
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| SMILES | CC(C)(CCSCCCSCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O |
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| InChI | InChI=1S/C23H32O6S2/c1-22(2,16-12-28-14-18(24)20(16)26)6-10-30-8-5-9-31-11-7-23(3,4)17-13-29-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3 |
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| InChIKey | RTXMDXCIBYUQLR-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 100.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.64 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| 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 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one (CID 10140002) is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one is CC(C)(CCSCCCSCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one?
The InChIKey is RTXMDXCIBYUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6S2/c1-22(2,16-12-28-14-18(24)20(16)26)6-10-30-8-5-9-31-11-7-23(3,4)17-13-29-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one?
3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one has a molecular weight of 468.64 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]sulfanylpropylsulfanyl]-2-methylbutan-2-yl]pyran-4-one is sourced from PubChem (CID 10140002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).