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

C28H18Cl2F5N3O6 — CID 6645209

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 6645209) has the molecular formula C28H18Cl2F5N3O6 and a molecular weight of 658.36 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 6645209
• Molecular Formula: C28H18Cl2F5N3O6
• Molecular Weight: 658.36 g/mol
• Exact Mass: 657.05
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)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/C28H18Cl2F5N3O6/c1-8-6-9(2-5-13(8)39)15-10-3-4-11-14(23(41)38(22(11)40)26(36)44)12(10)7-27(29)24(42)37(25(43)28(15,27)30)21-19(34)17(32)16(31)18(33)20(21)35/h2-3,5-6,11-12,14-15,39H,4,7H2,1H3,(H2,36,44)/t11-,12+,14-,15-,27+,28-/m0/s1
• InChIKey: IXSVSVQQKZEGAI-FZWKWHMVSA-N
• XLogP: 4.04
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.36
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 6645209) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

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

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is IXSVSVQQKZEGAI-FZWKWHMVSA-N. The full InChI is InChI=1S/C28H18Cl2F5N3O6/c1-8-6-9(2-5-13(8)39)15-10-3-4-11-14(23(41)38(22(11)40)26(36)44)12(10)7-27(29)24(42)37(25(43)28(15,27)30)21-19(34)17(32)16(31)18(33)20(21)35/h2-3,5-6,11-12,14-15,39H,4,7H2,1H3,(H2,36,44)/t11-,12+,14-,15-,27+,28-/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 658.36 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 6645209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).