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

C31H24I2N2O6 — CID 6639014

About (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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 6639014) has the molecular formula C31H24I2N2O6 and a molecular weight of 774.35 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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: 6639014
• Molecular Formula: C31H24I2N2O6
• Molecular Weight: 774.35 g/mol
• Exact Mass: 773.97
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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]3c2ccc(CO)o2)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C31H24I2N2O6/c32-15-1-5-17(6-2-15)34-28(37)21-11-10-20-22(25(21)30(34)39)13-23-27(26(20)24-12-9-19(14-36)41-24)31(40)35(29(23)38)18-7-3-16(33)4-8-18/h1-10,12,21-23,25-27,36H,11,13-14H2/t21-,22+,23+,25-,26+,27+/m0/s1
• InChIKey: UZDUVERAGUMURP-ZHSJGXMJSA-N
• XLogP: 5.03
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.35
LogP ≤ 5	5.03
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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639014) is (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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]3c2ccc(CO)o2)C(=O)N1c1ccc(I)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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 UZDUVERAGUMURP-ZHSJGXMJSA-N. The full InChI is InChI=1S/C31H24I2N2O6/c32-15-1-5-17(6-2-15)34-28(37)21-11-10-20-22(25(21)30(34)39)13-23-27(26(20)24-12-9-19(14-36)41-24)31(40)35(29(23)38)18-7-3-16(33)4-8-18/h1-10,12,21-23,25-27,36H,11,13-14H2/t21-,22+,23+,25-,26+,27+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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 774.35 g/mol, XLogP of 5.03, 4 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-[5-(hydroxymethyl)furan-2-yl]-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 6639014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).