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

C28H29Cl2IN2O6 — CID 4248550

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

6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4248550) has the molecular formula C28H29Cl2IN2O6 and a molecular weight of 687.36 g/mol. Its IUPAC name is 6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4248550
• Molecular Formula: C28H29Cl2IN2O6
• Molecular Weight: 687.36 g/mol
• Exact Mass: 686.04
• IUPAC Name: 6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(I)c1O
• InChI: InChI=1S/C28H29Cl2IN2O6/c1-32-25(37)27(29)12-17-15(8-9-16-20(17)24(36)33(23(16)35)14-6-4-3-5-7-14)21(28(27,30)26(32)38)13-10-18(31)22(34)19(11-13)39-2/h8,10-11,14,16-17,20-21,34H,3-7,9,12H2,1-2H3
• InChIKey: HFODABGDZCAKOW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.36
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4248550) is 6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(I)c1O.

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

The InChIKey is HFODABGDZCAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2IN2O6/c1-32-25(37)27(29)12-17-15(8-9-16-20(17)24(36)33(23(16)35)14-6-4-3-5-7-14)21(28(27,30)26(32)38)13-10-18(31)22(34)19(11-13)39-2/h8,10-11,14,16-17,20-21,34H,3-7,9,12H2,1-2H3.

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

6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 687.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4248550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).