6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H27Cl2F5N2O6 — CID 3452011

About 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 3452011) has the molecular formula C33H27Cl2F5N2O6 and a molecular weight of 713.48 g/mol. Its IUPAC name is 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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: 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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: 3452011
• Molecular Formula: C33H27Cl2F5N2O6
• Molecular Weight: 713.48 g/mol
• Exact Mass: 712.12
• IUPAC Name: 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)c(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1
• InChI: InChI=1S/C33H27Cl2F5N2O6/c1-48-14-7-10-19(43)17(11-14)21-15-8-9-16-20(29(45)41(28(16)44)13-5-3-2-4-6-13)18(15)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h7-8,10-11,13,16,18,20-21,43H,2-6,9,12H2,1H3
• InChIKey: RSPGHPNORHHWNS-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.48
LogP ≤ 5	5.99
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 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3452011) is 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1.

What is the InChIKey of 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 RSPGHPNORHHWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F5N2O6/c1-48-14-7-10-19(43)17(11-14)21-15-8-9-16-20(29(45)41(28(16)44)13-5-3-2-4-6-13)18(15)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h7-8,10-11,13,16,18,20-21,43H,2-6,9,12H2,1H3.

What are the key properties of 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 713.48 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-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 3452011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).