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

C27H30Cl2N2O6 — CID 4137341

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

2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4137341) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4137341
• Molecular Formula: C27H30Cl2N2O6
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.15
• IUPAC Name: 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C27H30Cl2N2O6/c1-6-37-18-11-13(7-10-17(18)32)20-14-8-9-15-19(22(34)31(21(15)33)25(2,3)4)16(14)12-26(28)23(35)30(5)24(36)27(20,26)29/h7-8,10-11,15-16,19-20,32H,6,9,12H2,1-5H3
• InChIKey: SOYQRUFXDBIBQC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4137341) is 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

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

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

The InChIKey is SOYQRUFXDBIBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-6-37-18-11-13(7-10-17(18)32)20-14-8-9-15-19(22(34)31(21(15)33)25(2,3)4)16(14)12-26(28)23(35)30(5)24(36)27(20,26)29/h7-8,10-11,15-16,19-20,32H,6,9,12H2,1-5H3.

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

2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 549.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4137341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).