9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C27H24BrNO7 — CID 4575840

About 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4575840) has the molecular formula C27H24BrNO7 and a molecular weight of 554.39 g/mol. Its IUPAC name is 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4575840
• Molecular Formula: C27H24BrNO7
• Molecular Weight: 554.39 g/mol
• Exact Mass: 553.07
• IUPAC Name: 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(C)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O
• InChI: InChI=1S/C27H24BrNO7/c1-29-26(33)15-7-6-13-14(5-4-12-8-20(35-2)25(32)21(9-12)36-3)22-17(10-16(13)23(15)27(29)34)24(31)18(28)11-19(22)30/h4-6,8-9,11,14-16,23,32H,7,10H2,1-3H3
• InChIKey: CVRKGPGPRMAZGU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4575840) is 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(C)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O.

What is the InChIKey of 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is CVRKGPGPRMAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO7/c1-29-26(33)15-7-6-13-14(5-4-12-8-20(35-2)25(32)21(9-12)36-3)22-17(10-16(13)23(15)27(29)34)24(31)18(28)11-19(22)30/h4-6,8-9,11,14-16,23,32H,7,10H2,1-3H3.

What are the key properties of 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 554.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4575840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).