(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C34H32BrN3O6 — CID 135744977

About (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135744977) has the molecular formula C34H32BrN3O6 and a molecular weight of 658.55 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135744977
• Molecular Formula: C34H32BrN3O6
• Molecular Weight: 658.55 g/mol
• Exact Mass: 657.15
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC(C)C1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C34H32BrN3O6/c1-19(2)25-17-26-32(34(41)37(33(26)40)23-6-5-7-24(16-23)38(42)43)27-18-44-30(31(25)27)12-9-20(28-8-3-4-13-36-28)14-21-15-22(35)10-11-29(21)39/h3-8,10-11,13-16,19,26-27,30,32,39H,9,12,17-18H2,1-2H3/b20-14-/t26-,27+,30-,32-/m1/s1
• InChIKey: WAZFUEGULCCUEQ-RADYFNNRSA-N
• XLogP: 6.96
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.55
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135744977) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)C1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1.

What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is WAZFUEGULCCUEQ-RADYFNNRSA-N. The full InChI is InChI=1S/C34H32BrN3O6/c1-19(2)25-17-26-32(34(41)37(33(26)40)23-6-5-7-24(16-23)38(42)43)27-18-44-30(31(25)27)12-9-20(28-8-3-4-13-36-28)14-21-15-22(35)10-11-29(21)39/h3-8,10-11,13-16,19,26-27,30,32,39H,9,12,17-18H2,1-2H3/b20-14-/t26-,27+,30-,32-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 658.55 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135744977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).