(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H22Cl2F5N3O8 — CID 6645659

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645659) has the molecular formula C34H22Cl2F5N3O8 and a molecular weight of 766.46 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6645659
• Molecular Formula: C34H22Cl2F5N3O8
• Molecular Weight: 766.46 g/mol
• Exact Mass: 765.07
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[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/C34H22Cl2F5N3O8/c1-2-52-20-10-13(6-9-19(20)45)22-16-7-8-17-21(30(47)42(29(17)46)14-4-3-5-15(11-14)44(50)51)18(16)12-33(35)31(48)43(32(49)34(22,33)36)28-26(40)24(38)23(37)25(39)27(28)41/h3-7,9-11,17-18,21-22,45H,2,8,12H2,1H3/t17-,18+,21-,22-,33+,34-/m0/s1
• InChIKey: PJAWQRUCXJQARA-NAPQOQRNSA-N
• XLogP: 6.16
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.46
LogP ≤ 5	6.16
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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645659) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is PJAWQRUCXJQARA-NAPQOQRNSA-N. The full InChI is InChI=1S/C34H22Cl2F5N3O8/c1-2-52-20-10-13(6-9-19(20)45)22-16-7-8-17-21(30(47)42(29(17)46)14-4-3-5-15(11-14)44(50)51)18(16)12-33(35)31(48)43(32(49)34(22,33)36)28-26(40)24(38)23(37)25(39)27(28)41/h3-7,9-11,17-18,21-22,45H,2,8,12H2,1H3/t17-,18+,21-,22-,33+,34-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 766.46 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6645659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).