(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C26H24BrNO6 — CID 6662624

About (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662624) has the molecular formula C26H24BrNO6 and a molecular weight of 526.38 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662624
• Molecular Formula: C26H24BrNO6
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.08
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)cc4OC)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C26H24BrNO6/c1-3-8-28-25(32)15-7-6-13-16(22(15)26(28)33)10-17-23(19(30)11-18(27)24(17)31)21(13)14-5-4-12(29)9-20(14)34-2/h4-6,9,11,15-16,21-22,29H,3,7-8,10H2,1-2H3/t15-,16+,21+,22-/m0/s1
• InChIKey: VIBPMUDAUPIVBH-LDHQQMMRSA-N
• XLogP: 3.57
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662624) is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)cc4OC)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VIBPMUDAUPIVBH-LDHQQMMRSA-N. The full InChI is InChI=1S/C26H24BrNO6/c1-3-8-28-25(32)15-7-6-13-16(22(15)26(28)33)10-17-23(19(30)11-18(27)24(17)31)21(13)14-5-4-12(29)9-20(14)34-2/h4-6,9,11,15-16,21-22,29H,3,7-8,10H2,1-2H3/t15-,16+,21+,22-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 526.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-2-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).