4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C28H26BrNO8 — CID 5055881

About 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 5055881) has the molecular formula C28H26BrNO8 and a molecular weight of 584.42 g/mol. Its IUPAC name is 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 5055881
• Molecular Formula: C28H26BrNO8
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.08
• IUPAC Name: 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Br)c1O
• InChI: InChI=1S/C28H26BrNO8/c1-12-8-19(31)17-11-16-14(5-6-15-23(16)28(37)30(27(15)36)7-3-4-21(32)33)22(24(17)25(12)34)13-9-18(29)26(35)20(10-13)38-2/h5,8-10,15-16,22-23,35H,3-4,6-7,11H2,1-2H3,(H,32,33)
• InChIKey: GZLWLDFTOLMMHE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 5055881) is 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Br)c1O.

What is the InChIKey of 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is GZLWLDFTOLMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO8/c1-12-8-19(31)17-11-16-14(5-6-15-23(16)28(37)30(27(15)36)7-3-4-21(32)33)22(24(17)25(12)34)13-9-18(29)26(35)20(10-13)38-2/h5,8-10,15-16,22-23,35H,3-4,6-7,11H2,1-2H3,(H,32,33).

What are the key properties of 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 584.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 5055881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).