3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

C26H22BrNO8 — CID 4549968

About 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (PubChem CID 4549968) has the molecular formula C26H22BrNO8 and a molecular weight of 556.37 g/mol. Its IUPAC name is 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4549968
• Molecular Formula: C26H22BrNO8
• Molecular Weight: 556.37 g/mol
• Exact Mass: 555.05
• IUPAC Name: 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(CCC(=O)O)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O
• InChI: InChI=1S/C26H22BrNO8/c1-36-18-4-2-3-16(29)23(18)22-11-5-6-12-20(26(35)28(25(12)34)8-7-19(31)32)13(11)9-14-21(22)17(30)10-15(27)24(14)33/h2-5,10,12-13,20,22,29H,6-9H2,1H3,(H,31,32)
• InChIKey: CXDXLNZDYMCZSQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.37
LogP ≤ 5	2.64
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': 'ene_one_hal(17)', '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 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (CID 4549968) is 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is COc1cccc(O)c1C1C2=CCC3C(=O)N(CCC(=O)O)C(=O)C3C2CC2=C1C(=O)C=C(Br)C2=O.

What is the InChIKey of 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The InChIKey is CXDXLNZDYMCZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO8/c1-36-18-4-2-3-16(29)23(18)22-11-5-6-12-20(26(35)28(25(12)34)8-7-19(31)32)13(11)9-14-21(22)17(30)10-15(27)24(14)33/h2-5,10,12-13,20,22,29H,6-9H2,1H3,(H,31,32).

What are the key properties of 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid has a molecular weight of 556.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 4549968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).