(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H28I2N2O6 — CID 6639052

About (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6639052) has the molecular formula C34H28I2N2O6 and a molecular weight of 814.41 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6639052
• Molecular Formula: C34H28I2N2O6
• Molecular Weight: 814.41 g/mol
• Exact Mass: 814.00
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(I)cc4)C(=O)[C@H]2[C@H]3c2ccccc2OCCO)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C34H28I2N2O6/c35-18-5-9-20(10-6-18)37-31(40)24-14-13-22-25(29(24)33(37)42)17-26-30(28(22)23-3-1-2-4-27(23)44-16-15-39)34(43)38(32(26)41)21-11-7-19(36)8-12-21/h1-13,24-26,28-30,39H,14-17H2/t24-,25+,26+,28+,29-,30+/m0/s1
• InChIKey: KORVVICOPBGEBO-WWYGSXJJSA-N
• XLogP: 5.31
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639052) is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(I)cc4)C(=O)[C@H]2[C@H]3c2ccccc2OCCO)C(=O)N1c1ccc(I)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is KORVVICOPBGEBO-WWYGSXJJSA-N. The full InChI is InChI=1S/C34H28I2N2O6/c35-18-5-9-20(10-6-18)37-31(40)24-14-13-22-25(29(24)33(37)42)17-26-30(28(22)23-3-1-2-4-27(23)44-16-15-39)34(43)38(32(26)41)21-11-7-19(36)8-12-21/h1-13,24-26,28-30,39H,14-17H2/t24-,25+,26+,28+,29-,30+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 814.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(2-hydroxyethoxy)phenyl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6639052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).