About 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one
3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one (PubChem CID 155014097) has the molecular formula C29H40O6S
and a molecular weight of 516.70 g/mol. Its IUPAC name is 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one.
Molecular Properties
| Compound Name | 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one |
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| PubChem CID | 155014097 |
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| Molecular Formula | C29H40O6S |
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| Molecular Weight | 516.70 g/mol |
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| Exact Mass | 516.25 |
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| IUPAC Name | 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one |
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| SMILES | CCc1cc(OCCCO)ccc1C1=CC2C=CC(OCC(O)CCOC(C)C(C)C)=CC2SC1=O |
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| InChI | InChI=1S/C29H40O6S/c1-5-21-15-24(34-13-6-12-30)9-10-26(21)27-16-22-7-8-25(17-28(22)36-29(27)32)35-18-23(31)11-14-33-20(4)19(2)3/h7-10,15-17,19-20,22-23,28,30-31H,5-6,11-14,18H2,1-4H3 |
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| InChIKey | CZEJKTCKESJBNC-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 85.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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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 | 516.70 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one?
The IUPAC name of 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one (CID 155014097) is 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one.
What is the SMILES notation for 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one?
The canonical SMILES for 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one is CCc1cc(OCCCO)ccc1C1=CC2C=CC(OCC(O)CCOC(C)C(C)C)=CC2SC1=O.
What is the InChIKey of 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one?
The InChIKey is CZEJKTCKESJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6S/c1-5-21-15-24(34-13-6-12-30)9-10-26(21)27-16-22-7-8-25(17-28(22)36-29(27)32)35-18-23(31)11-14-33-20(4)19(2)3/h7-10,15-17,19-20,22-23,28,30-31H,5-6,11-14,18H2,1-4H3.
What are the key properties of 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one?
3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one has a molecular weight of 516.70 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-(3-hydroxypropoxy)phenyl]-7-[2-hydroxy-4-(3-methylbutan-2-yloxy)butoxy]-4a,8a-dihydrothiochromen-2-one is sourced from PubChem (CID 155014097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).