About [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate
[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate (PubChem CID 144530848) has the molecular formula C37H45NO8
and a molecular weight of 631.77 g/mol. Its IUPAC name is [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate.
Molecular Properties
| Compound Name | [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate |
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| PubChem CID | 144530848 |
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| Molecular Formula | C37H45NO8 |
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| Molecular Weight | 631.77 g/mol |
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| Exact Mass | 631.31 |
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| IUPAC Name | [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate |
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| SMILES | Cc1cc2c(cc1C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)(C)C)C(=O)C(c1nc3ccc(C(C)C)cc3cc1O)=C2O |
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| InChI | InChI=1S/C37H45NO8/c1-19(2)16-37(9,36(6,7)8)35(44)46-18-24(39)17-45-34(43)25-15-27-26(12-21(25)5)32(41)30(33(27)42)31-29(40)14-23-13-22(20(3)4)10-11-28(23)38-31/h10-15,19-20,24,39-41H,16-18H2,1-9H3 |
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| InChIKey | DFVATXCQDUVQFH-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 143.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.77 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'} |
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Analyze [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The IUPAC name of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate (CID 144530848) is [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate.
What is the SMILES notation for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The canonical SMILES for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate is Cc1cc2c(cc1C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)(C)C)C(=O)C(c1nc3ccc(C(C)C)cc3cc1O)=C2O.
What is the InChIKey of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The InChIKey is DFVATXCQDUVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO8/c1-19(2)16-37(9,36(6,7)8)35(44)46-18-24(39)17-45-34(43)25-15-27-26(12-21(25)5)32(41)30(33(27)42)31-29(40)14-23-13-22(20(3)4)10-11-28(23)38-31/h10-15,19-20,24,39-41H,16-18H2,1-9H3.
What are the key properties of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate is sourced from PubChem (CID 144530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).