4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

C36H23Cl2F5N2O9 — CID 6646889

About 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6646889) has the molecular formula C36H23Cl2F5N2O9 and a molecular weight of 793.48 g/mol. Its IUPAC name is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6646889
• Molecular Formula: C36H23Cl2F5N2O9
• Molecular Weight: 793.48 g/mol
• Exact Mass: 792.07
• IUPAC Name: 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O
• InChI: InChI=1S/C36H23Cl2F5N2O9/c1-54-22-10-13(3-9-20(22)46)2-8-19-15-6-7-17-23(31(49)44(30(17)48)14-4-5-16(32(50)51)21(47)11-14)18(15)12-35(37)33(52)45(34(53)36(19,35)38)29-27(42)25(40)24(39)26(41)28(29)43/h2-6,8-11,17-19,23,46-47H,7,12H2,1H3,(H,50,51)/t17-,18+,19-,23-,35+,36-/m0/s1
• InChIKey: WNVJRERIQLWYMD-BMJVFLTMSA-N
• XLogP: 5.81
• TPSA: 161.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6646889) is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O.

What is the InChIKey of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The InChIKey is WNVJRERIQLWYMD-BMJVFLTMSA-N. The full InChI is InChI=1S/C36H23Cl2F5N2O9/c1-54-22-10-13(3-9-20(22)46)2-8-19-15-6-7-17-23(31(49)44(30(17)48)14-4-5-16(32(50)51)21(47)11-14)18(15)12-35(37)33(52)45(34(53)36(19,35)38)29-27(42)25(40)24(39)26(41)28(29)43/h2-6,8-11,17-19,23,46-47H,7,12H2,1H3,(H,50,51)/t17-,18+,19-,23-,35+,36-/m0/s1.

What are the key properties of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid?

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 793.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6646889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).