3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C32H32N2O8 — CID 4100664

About 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4100664) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4100664
• Molecular Formula: C32H32N2O8
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.22
• IUPAC Name: 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCC(=O)O)C(=O)C31)C2c1ccccc1OCCO
• InChI: InChI=1S/C32H32N2O8/c1-32-23(29(39)34(31(32)41)18-7-3-2-4-8-18)17-22-19(27(32)20-9-5-6-10-24(20)42-16-15-35)11-12-21-26(22)30(40)33(28(21)38)14-13-25(36)37/h2-11,21-23,26-27,35H,12-17H2,1H3,(H,36,37)
• InChIKey: BBDJWWGIFPKINB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4100664) is 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCC(=O)O)C(=O)C31)C2c1ccccc1OCCO.

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

The InChIKey is BBDJWWGIFPKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-32-23(29(39)34(31(32)41)18-7-3-2-4-8-18)17-22-19(27(32)20-9-5-6-10-24(20)42-16-15-35)11-12-21-26(22)30(40)33(28(21)38)14-13-25(36)37/h2-11,21-23,26-27,35H,12-17H2,1H3,(H,36,37).

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

3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 572.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 4100664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).