methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

C26H21Br2NO8 — CID 4165872

About methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 4165872) has the molecular formula C26H21Br2NO8 and a molecular weight of 635.26 g/mol. Its IUPAC name is methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• PubChem CID: 4165872
• Molecular Formula: C26H21Br2NO8
• Molecular Weight: 635.26 g/mol
• Exact Mass: 632.96
• IUPAC Name: methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(c4cc(OC)c(O)c(Br)c4Br)C4=C(CC3C2C1=O)C(=O)C=C(C)C4=O
• InChI: InChI=1S/C26H21Br2NO8/c1-9-6-15(30)13-7-12-10(4-5-11-18(12)25(34)29(24(11)33)26(35)37-3)17(19(13)22(9)31)14-8-16(36-2)23(32)21(28)20(14)27/h4,6,8,11-12,17-18,32H,5,7H2,1-3H3
• InChIKey: OOGJIGRCUREOSU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.26
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The IUPAC name of methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 4165872) is methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(c4cc(OC)c(O)c(Br)c4Br)C4=C(CC3C2C1=O)C(=O)C=C(C)C4=O.

What is the InChIKey of methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The InChIKey is OOGJIGRCUREOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2NO8/c1-9-6-15(30)13-7-12-10(4-5-11-18(12)25(34)29(24(11)33)26(35)37-3)17(19(13)22(9)31)14-8-16(36-2)23(32)21(28)20(14)27/h4,6,8,11-12,17-18,32H,5,7H2,1-3H3.

What are the key properties of methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 635.26 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 4165872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).