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

C34H29Cl2F5N2O6 — CID 6647318

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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 6647318) has the molecular formula C34H29Cl2F5N2O6 and a molecular weight of 727.51 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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: 6647318
• Molecular Formula: C34H29Cl2F5N2O6
• Molecular Weight: 727.51 g/mol
• Exact Mass: 726.13
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[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]3c2ccccc2OCCO)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C34H29Cl2F5N2O6/c35-33-14-19-16(10-11-18-21(19)30(46)42(29(18)45)15-6-2-1-3-7-15)22(17-8-4-5-9-20(17)49-13-12-44)34(33,36)32(48)43(31(33)47)28-26(40)24(38)23(37)25(39)27(28)41/h4-5,8-10,15,18-19,21-22,44H,1-3,6-7,11-14H2/t18-,19+,21-,22+,33+,34-/m0/s1
• InChIKey: ZBQLLNIEAKEHOI-JYFWMFMYSA-N
• XLogP: 5.65
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647318) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[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]3c2ccccc2OCCO)C(=O)N1C1CCCCC1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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 ZBQLLNIEAKEHOI-JYFWMFMYSA-N. The full InChI is InChI=1S/C34H29Cl2F5N2O6/c35-33-14-19-16(10-11-18-21(19)30(46)42(29(18)45)15-6-2-1-3-7-15)22(17-8-4-5-9-20(17)49-13-12-44)34(33,36)32(48)43(31(33)47)28-26(40)24(38)23(37)25(39)27(28)41/h4-5,8-10,15,18-19,21-22,44H,1-3,6-7,11-14H2/t18-,19+,21-,22+,33+,34-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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 727.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 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-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-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 6647318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).