(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H21Cl2FN2O6 — CID 6648056

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6648056) has the molecular formula C29H21Cl2FN2O6 and a molecular weight of 583.40 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6648056
• Molecular Formula: C29H21Cl2FN2O6
• Molecular Weight: 583.40 g/mol
• Exact Mass: 582.08
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1NC(=O)[C@H]2CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)[C@]4(Cl)C[C@H]3[C@@H]12
• InChI: InChI=1S/C29H21Cl2FN2O6/c30-28-11-20-18(6-7-19-22(20)25(37)33-24(19)36)23(14-9-13-10-17(35)5-8-21(13)40-12-14)29(28,31)27(39)34(26(28)38)16-3-1-15(32)2-4-16/h1-6,8,10,12,19-20,22-23,35H,7,9,11H2,(H,33,36,37)/t19-,20+,22-,23-,28+,29-/m0/s1
• InChIKey: OXMRDPYRRRCYIZ-NBICUXGSSA-N
• XLogP: 3.73
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.40
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6648056) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1NC(=O)[C@H]2CC=C3[C@H](C4=COc5ccc(O)cc5C4)[C@]4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)[C@]4(Cl)C[C@H]3[C@@H]12.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is OXMRDPYRRRCYIZ-NBICUXGSSA-N. The full InChI is InChI=1S/C29H21Cl2FN2O6/c30-28-11-20-18(6-7-19-22(20)25(37)33-24(19)36)23(14-9-13-10-17(35)5-8-21(13)40-12-14)29(28,31)27(39)34(26(28)38)16-3-1-15(32)2-4-16/h1-6,8,10,12,19-20,22-23,35H,7,9,11H2,(H,33,36,37)/t19-,20+,22-,23-,28+,29-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 583.40 g/mol, XLogP of 3.73, 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-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).