(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H29BrN2O5 — CID 6637977

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637977) has the molecular formula C34H29BrN2O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6637977
• Molecular Formula: C34H29BrN2O5
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.13
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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(Cc4ccccc4)C(=O)[C@H]2[C@H]3c2cc(Br)ccc2O)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C34H29BrN2O5/c35-21-11-14-27(38)25(15-21)28-22-12-13-23-29(33(41)36(31(23)39)17-19-7-3-1-4-8-19)24(22)16-26-30(28)34(42)37(32(26)40)18-20-9-5-2-6-10-20/h1-12,14-15,23-24,26,28-30,38H,13,16-18H2/t23-,24+,26+,28+,29-,30+/m0/s1
• InChIKey: HSFMRUAKUMEQIE-PEWXQTGKSA-N
• XLogP: 5.19
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637977) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-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(Cc4ccccc4)C(=O)[C@H]2[C@H]3c2cc(Br)ccc2O)C(=O)N1Cc1ccccc1.

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

The InChIKey is HSFMRUAKUMEQIE-PEWXQTGKSA-N. The full InChI is InChI=1S/C34H29BrN2O5/c35-21-11-14-27(38)25(15-21)28-22-12-13-23-29(33(41)36(31(23)39)17-19-7-3-1-4-8-19)24(22)16-26-30(28)34(42)37(32(26)40)18-20-9-5-2-6-10-20/h1-12,14-15,23-24,26,28-30,38H,13,16-18H2/t23-,24+,26+,28+,29-,30+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 625.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).