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

C25H26Cl2N2O7 — CID 3698588

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

6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3698588) has the molecular formula C25H26Cl2N2O7 and a molecular weight of 537.40 g/mol. Its IUPAC name is 6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3698588
• Molecular Formula: C25H26Cl2N2O7
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.11
• IUPAC Name: 6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-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(C)C(=O)C4(Cl)C3c3c(O)cc(OC)cc3OC)C2C1=O
• InChI: InChI=1S/C25H26Cl2N2O7/c1-5-29-20(31)13-7-6-12-14(17(13)21(29)32)10-24(26)22(33)28(2)23(34)25(24,27)19(12)18-15(30)8-11(35-3)9-16(18)36-4/h6,8-9,13-14,17,19,30H,5,7,10H2,1-4H3
• InChIKey: SVVWNRDSXPPZJE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	2.42
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 6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3698588) is 6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-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-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-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(C)C(=O)C4(Cl)C3c3c(O)cc(OC)cc3OC)C2C1=O.

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

The InChIKey is SVVWNRDSXPPZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O7/c1-5-29-20(31)13-7-6-12-14(17(13)21(29)32)10-24(26)22(33)28(2)23(34)25(24,27)19(12)18-15(30)8-11(35-3)9-16(18)36-4/h6,8-9,13-14,17,19,30H,5,7,10H2,1-4H3.

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

6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 537.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-ethyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).