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

C24H22Cl2N2O7 — CID 3434489

About methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 3434489) has the molecular formula C24H22Cl2N2O7 and a molecular weight of 521.35 g/mol. Its IUPAC name is methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 3434489
• Molecular Formula: C24H22Cl2N2O7
• Molecular Weight: 521.35 g/mol
• Exact Mass: 520.08
• IUPAC Name: methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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)C3c3ccc(O)c(C)c3)C2C1=O
• InChI: InChI=1S/C24H22Cl2N2O7/c1-10-8-11(4-7-15(10)29)17-12-5-6-13-16(19(31)28(18(13)30)22(34)35-3)14(12)9-23(25)20(32)27(2)21(33)24(17,23)26/h4-5,7-8,13-14,16-17,29H,6,9H2,1-3H3
• InChIKey: FVJATNLRZUMKDB-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	2.46
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-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 3434489) is methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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)C3c3ccc(O)c(C)c3)C2C1=O.

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

The InChIKey is FVJATNLRZUMKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O7/c1-10-8-11(4-7-15(10)29)17-12-5-6-13-16(19(31)28(18(13)30)22(34)35-3)14(12)9-23(25)20(32)27(2)21(33)24(17,23)26/h4-5,7-8,13-14,16-17,29H,6,9H2,1-3H3.

What are the key properties of methyl 6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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 521.35 g/mol, XLogP of 2.46, 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-(4-hydroxy-3-methylphenyl)-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 3434489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).