(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H29Cl2F5N2O7 — CID 6647010

About (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 6647010) has the molecular formula C38H29Cl2F5N2O7 and a molecular weight of 791.55 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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: 6647010
• Molecular Formula: C38H29Cl2F5N2O7
• Molecular Weight: 791.55 g/mol
• Exact Mass: 790.13
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)[C@@]3(Cl)[C@H]4C=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C38H29Cl2F5N2O7/c1-4-16-5-8-18(9-6-16)46-33(49)20-11-10-19-21(25(20)34(46)50)15-37(39)35(51)47(31-29(44)27(42)26(41)28(43)30(31)45)36(52)38(37,40)22(19)12-7-17-13-23(53-2)32(48)24(14-17)54-3/h5-10,12-14,20-22,25,48H,4,11,15H2,1-3H3/t20-,21+,22-,25-,37+,38-/m0/s1
• InChIKey: KWGGVELHSJQYDW-FNLVMXFUSA-N
• XLogP: 6.98
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647010) is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)[C@@]3(Cl)[C@H]4C=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 KWGGVELHSJQYDW-FNLVMXFUSA-N. The full InChI is InChI=1S/C38H29Cl2F5N2O7/c1-4-16-5-8-18(9-6-16)46-33(49)20-11-10-19-21(25(20)34(46)50)15-37(39)35(51)47(31-29(44)27(42)26(41)28(43)30(31)45)36(52)38(37,40)22(19)12-7-17-13-23(53-2)32(48)24(14-17)54-3/h5-10,12-14,20-22,25,48H,4,11,15H2,1-3H3/t20-,21+,22-,25-,37+,38-/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 791.55 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 6647010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).