3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid

C35H23Cl2F5N2O9 — CID 6645824

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid (PubChem CID 6645824) has the molecular formula C35H23Cl2F5N2O9 and a molecular weight of 781.47 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid
• PubChem CID: 6645824
• Molecular Formula: C35H23Cl2F5N2O9
• Molecular Weight: 781.47 g/mol
• Exact Mass: 780.07
• IUPAC Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid
• SMILES: COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl
• InChI: InChI=1S/C35H23Cl2F5N2O9/c1-52-18-9-14(45)10-19(53-2)21(18)22-15-6-7-16-20(30(47)43(29(16)46)13-5-3-4-12(8-13)31(48)49)17(15)11-34(36)32(50)44(33(51)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h3-6,8-10,16-17,20,22,45H,7,11H2,1-2H3,(H,48,49)/t16-,17+,20-,22+,34+,35-/m0/s1
• InChIKey: WEHSVAWAIIYYJA-JZUWXUCLSA-N
• XLogP: 5.57
• TPSA: 150.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid?

The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid (CID 6645824) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid.

What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid?

The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@@H]2C[C@@]2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@]12Cl.

What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid?

The InChIKey is WEHSVAWAIIYYJA-JZUWXUCLSA-N. The full InChI is InChI=1S/C35H23Cl2F5N2O9/c1-52-18-9-14(45)10-19(53-2)21(18)22-15-6-7-16-20(30(47)43(29(16)46)13-5-3-4-12(8-13)31(48)49)17(15)11-34(36)32(50)44(33(51)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h3-6,8-10,16-17,20,22,45H,7,11H2,1-2H3,(H,48,49)/t16-,17+,20-,22+,34+,35-/m0/s1.

What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid?

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid has a molecular weight of 781.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-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]benzoic acid is sourced from PubChem (CID 6645824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).