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

C25H25BrCl2N2O7 — CID 4068635

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

8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4068635) has the molecular formula C25H25BrCl2N2O7 and a molecular weight of 616.29 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4068635
• Molecular Formula: C25H25BrCl2N2O7
• Molecular Weight: 616.29 g/mol
• Exact Mass: 614.02
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3c(O)cc(OC)cc3OC)C2C1=O
• InChI: InChI=1S/C25H25BrCl2N2O7/c1-4-29-20(32)13-6-5-12-14(17(13)21(29)33)9-24(27)22(34)30(10-26)23(35)25(24,28)19(12)18-15(31)7-11(36-2)8-16(18)37-3/h5,7-8,13-14,17,19,31H,4,6,9-10H2,1-3H3
• InChIKey: ACMHWIIFJGSQLQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.29
LogP ≤ 5	3.14
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4068635) is 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3c(O)cc(OC)cc3OC)C2C1=O.

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

The InChIKey is ACMHWIIFJGSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O7/c1-4-29-20(32)13-6-5-12-14(17(13)21(29)33)9-24(27)22(34)30(10-26)23(35)25(24,28)19(12)18-15(31)7-11(36-2)8-16(18)37-3/h5,7-8,13-14,17,19,31H,4,6,9-10H2,1-3H3.

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

8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 616.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4068635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).