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

C29H16Cl2F8N2O8 — CID 6643821

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

methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 6643821) has the molecular formula C29H16Cl2F8N2O8 and a molecular weight of 743.34 g/mol. Its IUPAC name is methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 6643821
• Molecular Formula: C29H16Cl2F8N2O8
• Molecular Weight: 743.34 g/mol
• Exact Mass: 742.02
• IUPAC Name: methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O
• InChI: InChI=1S/C29H16Cl2F8N2O8/c1-48-26(47)41-22(43)10-4-3-9-12(14(10)23(41)44)7-27(30)24(45)40(21-19(35)17(33)16(32)18(34)20(21)36)25(46)28(27,31)15(9)11-6-8(2-5-13(11)42)49-29(37,38)39/h2-3,5-6,10,12,14-15,42H,4,7H2,1H3/t10-,12+,14-,15+,27+,28-/m0/s1
• InChIKey: KZYGTCFGRAMMEA-AMAOTIDASA-N
• XLogP: 5.32
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.34
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate (CID 6643821) is methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-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(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]2(Cl)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O.

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

The InChIKey is KZYGTCFGRAMMEA-AMAOTIDASA-N. The full InChI is InChI=1S/C29H16Cl2F8N2O8/c1-48-26(47)41-22(43)10-4-3-9-12(14(10)23(41)44)7-27(30)24(45)40(21-19(35)17(33)16(32)18(34)20(21)36)25(46)28(27,31)15(9)11-6-8(2-5-13(11)42)49-29(37,38)39/h2-3,5-6,10,12,14-15,42H,4,7H2,1H3/t10-,12+,14-,15+,27+,28-/m0/s1.

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

methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 743.34 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 6643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).