(3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H23BrINO6 — CID 6662853

About (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662853) has the molecular formula C30H23BrINO6 and a molecular weight of 700.32 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662853
• Molecular Formula: C30H23BrINO6
• Molecular Weight: 700.32 g/mol
• Exact Mass: 698.98
• IUPAC Name: (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O
• InChI: InChI=1S/C30H23BrINO6/c1-39-23-10-15(9-21(32)28(23)36)24-16-7-8-17-25(18(16)11-19-26(24)22(34)12-20(31)27(19)35)30(38)33(29(17)37)13-14-5-3-2-4-6-14/h2-7,9-10,12,17-18,24-25,36H,8,11,13H2,1H3/t17-,18+,24-,25-/m0/s1
• InChIKey: JYJUJKPRCCTTSF-MSFWWKAZSA-N
• XLogP: 4.97
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.32
LogP ≤ 5	4.97
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662853) is (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is JYJUJKPRCCTTSF-MSFWWKAZSA-N. The full InChI is InChI=1S/C30H23BrINO6/c1-39-23-10-15(9-21(32)28(23)36)24-16-7-8-17-25(18(16)11-19-26(24)22(34)12-20(31)27(19)35)30(38)33(29(17)37)13-14-5-3-2-4-6-14/h2-7,9-10,12,17-18,24-25,36H,8,11,13H2,1H3/t17-,18+,24-,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 700.32 g/mol, XLogP of 4.97, 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)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).