About 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90907626) has the molecular formula C30H38O5S
and a molecular weight of 510.70 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
Molecular Properties
| Compound Name | 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione |
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| PubChem CID | 90907626 |
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| Molecular Formula | C30H38O5S |
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| Molecular Weight | 510.70 g/mol |
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| Exact Mass | 510.24 |
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| IUPAC Name | 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione |
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| SMILES | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO |
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| InChI | InChI=1S/C30H38O5S/c1-19-15-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-7-5-6-8-22)14-13-20-9-11-23(32)12-10-20/h9-12,15-16,22,27,31-32H,5-8,13-14,17-18H2,1-4H3 |
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| InChIKey | WRAUOSJSOHVGHI-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.70 |
| LogP ≤ 5 | 6.03 |
| 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-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 90907626) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is WRAUOSJSOHVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5S/c1-19-15-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-7-5-6-8-22)14-13-20-9-11-23(32)12-10-20/h9-12,15-16,22,27,31-32H,5-8,13-14,17-18H2,1-4H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 510.70 g/mol, XLogP of 6.03, 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-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90907626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).