methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

C23H20Cl2N2O7 — CID 3633548

About methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 3633548) has the molecular formula C23H20Cl2N2O7 and a molecular weight of 507.33 g/mol. Its IUPAC name is methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 3633548
• Molecular Formula: C23H20Cl2N2O7
• Molecular Weight: 507.33 g/mol
• Exact Mass: 506.06
• IUPAC Name: methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cccc(O)c3)C2C1=O
• InChI: InChI=1S/C23H20Cl2N2O7/c1-26-19(31)22(24)9-14-12(6-7-13-15(14)18(30)27(17(13)29)21(33)34-2)16(23(22,25)20(26)32)10-4-3-5-11(28)8-10/h3-6,8,13-16,28H,7,9H2,1-2H3
• InChIKey: KPODHTRUZGRYHZ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 3633548) is methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cccc(O)c3)C2C1=O.

What is the InChIKey of methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The InChIKey is KPODHTRUZGRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O7/c1-26-19(31)22(24)9-14-12(6-7-13-15(14)18(30)27(17(13)29)21(33)34-2)16(23(22,25)20(26)32)10-4-3-5-11(28)8-10/h3-6,8,13-16,28H,7,9H2,1-2H3.

What are the key properties of methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 507.33 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6a,9a-dichloro-6-(3-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 3633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).