About 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (PubChem CID 54201437) has the molecular formula C31H34O5S
and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.
Molecular Properties
| Compound Name | 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione |
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| PubChem CID | 54201437 |
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| Molecular Formula | C31H34O5S |
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| Molecular Weight | 518.68 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione |
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| SMILES | Cc1cc(SC2C(=O)CC(CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO |
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| InChI | InChI=1S/C31H34O5S/c1-20-15-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(33)16-21/h5-12,15-17,28,32-33H,13-14,18-19H2,1-4H3 |
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| InChIKey | PPNJUALJYLCPGR-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 83.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.68 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione (CID 54201437) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3cccc(O)c3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
The InChIKey is PPNJUALJYLCPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O5S/c1-20-15-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(33)16-21/h5-12,15-17,28,32-33H,13-14,18-19H2,1-4H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione has a molecular weight of 518.68 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54201437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).