4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C28H26BrNO8 — CID 6663147

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

4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6663147) has the molecular formula C28H26BrNO8 and a molecular weight of 584.42 g/mol. Its IUPAC name is 4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 6663147
• Molecular Formula: C28H26BrNO8
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.08
• IUPAC Name: 4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCCO)cc4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C28H26BrNO8/c29-20-13-21(32)25-19(26(20)35)12-18-16(23(25)14-3-5-15(6-4-14)38-11-10-31)7-8-17-24(18)28(37)30(27(17)36)9-1-2-22(33)34/h3-7,13,17-18,23-24,31H,1-2,8-12H2,(H,33,34)/t17-,18+,23-,24-/m0/s1
• InChIKey: UDACEGNEOOZQEU-VBVDBJQASA-N
• XLogP: 2.68
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
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 4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6663147) is 4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(OCCO)cc4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

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

The InChIKey is UDACEGNEOOZQEU-VBVDBJQASA-N. The full InChI is InChI=1S/C28H26BrNO8/c29-20-13-21(32)25-19(26(20)35)12-18-16(23(25)14-3-5-15(6-4-14)38-11-10-31)7-8-17-24(18)28(37)30(27(17)36)9-1-2-22(33)34/h3-7,13,17-18,23-24,31H,1-2,8-12H2,(H,33,34)/t17-,18+,23-,24-/m0/s1.

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

4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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 584.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-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 6663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).