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

C25H24Cl2N2O8 — CID 4189180

About methyl 6a,9a-dichloro-6-(3-ethoxy-4-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-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 4189180) has the molecular formula C25H24Cl2N2O8 and a molecular weight of 551.38 g/mol. Its IUPAC name is methyl 6a,9a-dichloro-6-(3-ethoxy-4-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-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 4189180
• Molecular Formula: C25H24Cl2N2O8
• Molecular Weight: 551.38 g/mol
• Exact Mass: 550.09
• IUPAC Name: methyl 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C25H24Cl2N2O8/c1-4-37-16-9-11(5-8-15(16)30)18-12-6-7-13-17(20(32)29(19(13)31)23(35)36-3)14(12)10-24(26)21(33)28(2)22(34)25(18,24)27/h5-6,8-9,13-14,17-18,30H,4,7,10H2,1-3H3
• InChIKey: NFYLHQBKUAVUJV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.38
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-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-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 4189180) is methyl 6a,9a-dichloro-6-(3-ethoxy-4-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-ethoxy-4-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-ethoxy-4-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is CCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.

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

The InChIKey is NFYLHQBKUAVUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O8/c1-4-37-16-9-11(5-8-15(16)30)18-12-6-7-13-17(20(32)29(19(13)31)23(35)36-3)14(12)10-24(26)21(33)28(2)22(34)25(18,24)27/h5-6,8-9,13-14,17-18,30H,4,7,10H2,1-3H3.

What are the key properties of methyl 6a,9a-dichloro-6-(3-ethoxy-4-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-ethoxy-4-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 551.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6a,9a-dichloro-6-(3-ethoxy-4-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 4189180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).