methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

C25H20BrNO8 — CID 4171206

About methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 4171206) has the molecular formula C25H20BrNO8 and a molecular weight of 542.34 g/mol. Its IUPAC name is methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• PubChem CID: 4171206
• Molecular Formula: C25H20BrNO8
• Molecular Weight: 542.34 g/mol
• Exact Mass: 541.04
• IUPAC Name: methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-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(c4c(O)cccc4OC)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C25H20BrNO8/c1-34-17-5-3-4-15(28)21(17)20-10-6-7-11-18(24(32)27(23(11)31)25(33)35-2)12(10)8-13-19(20)16(29)9-14(26)22(13)30/h3-6,9,11-12,18,20,28H,7-8H2,1-2H3
• InChIKey: OIRHGKHBMUDSHM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	2.93
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': '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 methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The IUPAC name of methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 4171206) is methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-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 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-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(c4c(O)cccc4OC)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

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

The InChIKey is OIRHGKHBMUDSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO8/c1-34-17-5-3-4-15(28)21(17)20-10-6-7-11-18(24(32)27(23(11)31)25(33)35-2)12(10)8-13-19(20)16(29)9-14(26)22(13)30/h3-6,9,11-12,18,20,28H,7-8H2,1-2H3.

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

methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 542.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-bromo-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 4171206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).