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

C23H22Cl2N2O7 — CID 5058249

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

6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5058249) has the molecular formula C23H22Cl2N2O7 and a molecular weight of 509.34 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5058249
• Molecular Formula: C23H22Cl2N2O7
• Molecular Weight: 509.34 g/mol
• Exact Mass: 508.08
• IUPAC Name: 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C23H22Cl2N2O7/c1-3-34-15-8-10(4-7-14(15)28)17-11-5-6-12-16(19(30)27(33)18(12)29)13(11)9-22(24)20(31)26(2)21(32)23(17,22)25/h4-5,7-8,12-13,16-17,28,33H,3,6,9H2,1-2H3
• InChIKey: JBSBMLIQWCQNCW-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5058249) is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.

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

The InChIKey is JBSBMLIQWCQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O7/c1-3-34-15-8-10(4-7-14(15)28)17-11-5-6-12-16(19(30)27(33)18(12)29)13(11)9-22(24)20(31)26(2)21(32)23(17,22)25/h4-5,7-8,12-13,16-17,28,33H,3,6,9H2,1-2H3.

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

6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 509.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).