3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

C26H25BrN2O9 — CID 3295970

About 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 3295970) has the molecular formula C26H25BrN2O9 and a molecular weight of 589.40 g/mol. Its IUPAC name is 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 3295970
• Molecular Formula: C26H25BrN2O9
• Molecular Weight: 589.40 g/mol
• Exact Mass: 588.07
• IUPAC Name: 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(CCC(=O)O)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C26H25BrN2O9/c27-11-1-4-17(30)15(9-11)20-12-2-3-13-21(25(37)28(23(13)35)7-5-18(31)32)14(12)10-16-22(20)26(38)29(24(16)36)8-6-19(33)34/h1-2,4,9,13-14,16,20-22,30H,3,5-8,10H2,(H,31,32)(H,33,34)
• InChIKey: CCUXILCCAWQAHS-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 169.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 3295970) is 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(CCC(=O)O)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O.

What is the InChIKey of 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The InChIKey is CCUXILCCAWQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O9/c27-11-1-4-17(30)15(9-11)20-12-2-3-13-21(25(37)28(23(13)35)7-5-18(31)32)14(12)10-16-22(20)26(38)29(24(16)36)8-6-19(33)34/h1-2,4,9,13-14,16,20-22,30H,3,5-8,10H2,(H,31,32)(H,33,34).

What are the key properties of 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 589.40 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 3295970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).