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

C28H30Cl2N2O8 — CID 4208735

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

6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 4208735) has the molecular formula C28H30Cl2N2O8 and a molecular weight of 593.46 g/mol. Its IUPAC name is 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 4208735
• Molecular Formula: C28H30Cl2N2O8
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.14
• IUPAC Name: 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc1O
• InChI: InChI=1S/C28H30Cl2N2O8/c1-31-25(38)27(29)13-17-15(22(28(27,30)26(31)39)14-7-10-19(40-2)18(33)12-14)8-9-16-21(17)24(37)32(23(16)36)11-5-3-4-6-20(34)35/h7-8,10,12,16-17,21-22,33H,3-6,9,11,13H2,1-2H3,(H,34,35)
• InChIKey: DZIYTSSMUCVORC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 4208735) is 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

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

The canonical SMILES for 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1ccc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc1O.

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

The InChIKey is DZIYTSSMUCVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O8/c1-31-25(38)27(29)13-17-15(22(28(27,30)26(31)39)14-7-10-19(40-2)18(33)12-14)8-9-16-21(17)24(37)32(23(16)36)11-5-3-4-6-20(34)35/h7-8,10,12,16-17,21-22,33H,3-6,9,11,13H2,1-2H3,(H,34,35).

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

6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 593.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6a,9a-dichloro-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4208735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).