4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C28H26BrNO9 — CID 6662767

About 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6662767) has the molecular formula C28H26BrNO9 and a molecular weight of 600.42 g/mol. Its IUPAC name is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 6662767
• Molecular Formula: C28H26BrNO9
• Molecular Weight: 600.42 g/mol
• Exact Mass: 599.08
• IUPAC Name: 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O
• InChI: InChI=1S/C28H26BrNO9/c1-38-19-8-12(9-20(39-2)26(19)35)22-13-5-6-14-23(28(37)30(27(14)36)7-3-4-21(32)33)15(13)10-16-24(22)18(31)11-17(29)25(16)34/h5,8-9,11,14-15,22-23,35H,3-4,6-7,10H2,1-2H3,(H,32,33)/t14-,15+,22-,23-/m0/s1
• InChIKey: BZUGSVPNVYCLDR-CYFXWZIOSA-N
• XLogP: 3.04
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6662767) is 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O.

What is the InChIKey of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is BZUGSVPNVYCLDR-CYFXWZIOSA-N. The full InChI is InChI=1S/C28H26BrNO9/c1-38-19-8-12(9-20(39-2)26(19)35)22-13-5-6-14-23(28(37)30(27(14)36)7-3-4-21(32)33)15(13)10-16-24(22)18(31)11-17(29)25(16)34/h5,8-9,11,14-15,22-23,35H,3-4,6-7,10H2,1-2H3,(H,32,33)/t14-,15+,22-,23-/m0/s1.

What are the key properties of 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 600.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).