4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C27H24BrNO7 — CID 6663565

About 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6663565) has the molecular formula C27H24BrNO7 and a molecular weight of 554.39 g/mol. Its IUPAC name is 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 6663565
• Molecular Formula: C27H24BrNO7
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.07
• IUPAC Name: 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O
• InChI: InChI=1S/C27H24BrNO7/c1-12-9-20(31)24-18(25(12)34)11-16-14(22(24)17-10-13(28)4-7-19(17)30)5-6-15-23(16)27(36)29(26(15)35)8-2-3-21(32)33/h4-5,7,9-10,15-16,22-23,30H,2-3,6,8,11H2,1H3,(H,32,33)/t15-,16+,22+,23-/m0/s1
• InChIKey: DEXREOKEQMIGJN-FTJWQGMPSA-N
• XLogP: 3.45
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6663565) is 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O.

What is the InChIKey of 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is DEXREOKEQMIGJN-FTJWQGMPSA-N. The full InChI is InChI=1S/C27H24BrNO7/c1-12-9-20(31)24-18(25(12)34)11-16-14(22(24)17-10-13(28)4-7-19(17)30)5-6-15-23(16)27(36)29(26(15)35)8-2-3-21(32)33/h4-5,7,9-10,15-16,22-23,30H,2-3,6,8,11H2,1H3,(H,32,33)/t15-,16+,22+,23-/m0/s1.

What are the key properties of 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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 554.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-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 6663565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).