4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C41H33ClN2O9 — CID 6653805

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6653805) has the molecular formula C41H33ClN2O9 and a molecular weight of 733.17 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6653805
• Molecular Formula: C41H33ClN2O9
• Molecular Weight: 733.17 g/mol
• Exact Mass: 732.19
• IUPAC Name: 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccccc3OCCO)C2=O)cc1O
• InChI: InChI=1S/C41H33ClN2O9/c42-23-9-6-10-24(19-23)44-37(48)31-21-30-26(15-16-29-34(30)38(49)43(36(29)47)25-13-14-27(39(50)51)32(46)20-25)35(28-11-4-5-12-33(28)53-18-17-45)41(31,40(44)52)22-7-2-1-3-8-22/h1-15,19-20,29-31,34-35,45-46H,16-18,21H2,(H,50,51)/t29-,30+,31-,34-,35+,41+/m0/s1
• InChIKey: SUYIBYYMEKDAGS-OLMIALOBSA-N
• XLogP: 5.48
• TPSA: 161.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.17
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6653805) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccccc3OCCO)C2=O)cc1O.

What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is SUYIBYYMEKDAGS-OLMIALOBSA-N. The full InChI is InChI=1S/C41H33ClN2O9/c42-23-9-6-10-24(19-23)44-37(48)31-21-30-26(15-16-29-34(30)38(49)43(36(29)47)25-13-14-27(39(50)51)32(46)20-25)35(28-11-4-5-12-33(28)53-18-17-45)41(31,40(44)52)22-7-2-1-3-8-22/h1-15,19-20,29-31,34-35,45-46H,16-18,21H2,(H,50,51)/t29-,30+,31-,34-,35+,41+/m0/s1.

What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 733.17 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6653805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).