methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

C28H21Cl2FN2O7 — CID 6644391

About methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate

methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 6644391) has the molecular formula C28H21Cl2FN2O7 and a molecular weight of 587.39 g/mol. Its IUPAC name is methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 6644391
• Molecular Formula: C28H21Cl2FN2O7
• Molecular Weight: 587.39 g/mol
• Exact Mass: 586.07
• IUPAC Name: methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2cccc(O)c2)C1=O
• InChI: InChI=1S/C28H21Cl2FN2O7/c1-40-26(39)33-22(35)18-10-9-17-19(20(18)23(33)36)12-27(29)24(37)32(15-7-5-14(31)6-8-15)25(38)28(27,30)21(17)13-3-2-4-16(34)11-13/h2-9,11,18-21,34H,10,12H2,1H3/t18-,19+,20-,21-,27+,28-/m0/s1
• InChIKey: IBUAVUIPKZHZLM-VYOIJYPUSA-N
• XLogP: 3.86
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 6644391) is methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2cccc(O)c2)C1=O.

What is the InChIKey of methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

The InChIKey is IBUAVUIPKZHZLM-VYOIJYPUSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O7/c1-40-26(39)33-22(35)18-10-9-17-19(20(18)23(33)36)12-27(29)24(37)32(15-7-5-14(31)6-8-15)25(38)28(27,30)21(17)13-3-2-4-16(34)11-13/h2-9,11,18-21,34H,10,12H2,1H3/t18-,19+,20-,21-,27+,28-/m0/s1.

What are the key properties of methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate?

methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 587.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 6644391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).