4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C24H24Cl2N2O8 — CID 4149857

About 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 4149857) has the molecular formula C24H24Cl2N2O8 and a molecular weight of 539.37 g/mol. Its IUPAC name is 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4149857
• Molecular Formula: C24H24Cl2N2O8
• Molecular Weight: 539.37 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C(c3ccc(CO)o3)C2(Cl)C1=O
• InChI: InChI=1S/C24H24Cl2N2O8/c1-27-21(34)23(25)9-14-12(18(24(23,26)22(27)35)15-7-4-11(10-29)36-15)5-6-13-17(14)20(33)28(19(13)32)8-2-3-16(30)31/h4-5,7,13-14,17-18,29H,2-3,6,8-10H2,1H3,(H,30,31)
• InChIKey: NSXMRIYNDGQQTI-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 4149857) is 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(CCCC(=O)O)C(=O)C43)C(c3ccc(CO)o3)C2(Cl)C1=O.

What is the InChIKey of 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is NSXMRIYNDGQQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O8/c1-27-21(34)23(25)9-14-12(18(24(23,26)22(27)35)15-7-4-11(10-29)36-15)5-6-13-17(14)20(33)28(19(13)32)8-2-3-16(30)31/h4-5,7,13-14,17-18,29H,2-3,6,8-10H2,1H3,(H,30,31).

What are the key properties of 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 539.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).