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

C29H26Cl2N2O6 — CID 4989488

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

6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4989488) has the molecular formula C29H26Cl2N2O6 and a molecular weight of 569.44 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4989488
• Molecular Formula: C29H26Cl2N2O6
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.12
• IUPAC Name: 6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C43)C(c3cccc(O)c3)C2(Cl)C1=O
• InChI: InChI=1S/C29H26Cl2N2O6/c1-32-26(38)28(30)14-21-19(23(29(28,31)27(32)39)16-3-2-4-18(35)13-16)9-10-20-22(21)25(37)33(24(20)36)12-11-15-5-7-17(34)8-6-15/h2-9,13,20-23,34-35H,10-12,14H2,1H3
• InChIKey: GDPMRUUVUFYVLU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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 6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4989488) is 6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-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-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C43)C(c3cccc(O)c3)C2(Cl)C1=O.

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

The InChIKey is GDPMRUUVUFYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O6/c1-32-26(38)28(30)14-21-19(23(29(28,31)27(32)39)16-3-2-4-18(35)13-16)9-10-20-22(21)25(37)33(24(20)36)12-11-15-5-7-17(34)8-6-15/h2-9,13,20-23,34-35H,10-12,14H2,1H3.

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

6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 569.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).