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

C25H20BrNO8 — CID 6661871

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

methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 6661871) has the molecular formula C25H20BrNO8 and a molecular weight of 542.34 g/mol. Its IUPAC name is methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• PubChem CID: 6661871
• Molecular Formula: C25H20BrNO8
• Molecular Weight: 542.34 g/mol
• Exact Mass: 541.04
• IUPAC Name: methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cccc(OC)c4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C25H20BrNO8/c1-34-17-5-3-4-11(22(17)30)18-10-6-7-12-19(24(32)27(23(12)31)25(33)35-2)13(10)8-14-20(18)16(28)9-15(26)21(14)29/h3-6,9,12-13,18-19,30H,7-8H2,1-2H3/t12-,13+,18+,19-/m0/s1
• InChIKey: UTUIHESBIHBFOY-PRSFTHDCSA-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 (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The IUPAC name of methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 6661871) is methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-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 (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](c4cccc(OC)c4O)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

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

The InChIKey is UTUIHESBIHBFOY-PRSFTHDCSA-N. The full InChI is InChI=1S/C25H20BrNO8/c1-34-17-5-3-4-11(22(17)30)18-10-6-7-12-19(24(32)27(23(12)31)25(33)35-2)13(10)8-14-20(18)16(28)9-15(26)21(14)29/h3-6,9,12-13,18-19,30H,7-8H2,1-2H3/t12-,13+,18+,19-/m0/s1.

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

methyl (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-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 (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 6661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).