2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

C145H152F6N6O23S — CID 161108437

About 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate (PubChem CID 161108437) has the molecular formula C145H152F6N6O23S and a molecular weight of 2492.88 g/mol. Its IUPAC name is 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
• PubChem CID: 161108437
• Molecular Formula: C145H152F6N6O23S
• Molecular Weight: 2492.88 g/mol
• Exact Mass: 2491.05
• IUPAC Name: 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)c1cc(C)cc(C)c1.C=CC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C=C)c(C)c2)C(F)(F)F)cc1C.CN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C)C(=O)C31.CN1C(=O)C2CC3C(=O)N(C)C(=O)C3CC2C1=O.CN1C(=O)c2ccc(C3(c4ccc5c(c4)C(=O)N(C)C5=O)c4ccccc4-c4ccccc43)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(C)(c2ccc(O)c(C)c2)C(F)(F)F)ccc1O.Cc1ccc(S)c(C)c1
• InChI: InChI=1S/C31H20N2O4.C23H21F3O4.C17H17F3O2.C16H20O5.C14H14N2O4.C12H14N2O4.2C12H18.C8H10S/c1-32-27(34)21-13-11-17(15-23(21)29(32)36)31(18-12-14-22-24(16-18)30(37)33(2)28(22)35)25-9-5-3-7-19(25)20-8-4-6-10-26(20)31;1-6-20(27)29-18-10-8-16(12-14(18)3)22(5,23(24,25)26)17-9-11-19(15(4)13-17)30-21(28)7-2;1-10-8-12(4-6-14(10)21)16(3,17(18,19)20)13-5-7-15(22)11(2)9-13;1-10(2)15(18)20-8-14(17)9-21-16(19)13-6-11(3)5-12(4)7-13;1-15-11(17)7-5-3-4-6(8(7)12(15)18)10-9(5)13(19)16(2)14(10)20;1-13-9(15)5-3-7-8(4-6(5)10(13)16)12(18)14(2)11(7)17;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6/h3-16H,1-2H3;6-13H,1-2H2,3-5H3;4-9,21-22H,1-3H3;5-7,14,17H,1,8-9H2,2-4H3;3-10H,1-2H3;5-8H,3-4H2,1-2H3;2*1-6H3;3-5,9H,1-2H3
• InChIKey: UJJKTIDTEYFCLV-UHFFFAOYSA-N
• XLogP: 24.55
• TPSA: 390.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2492.88
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?

The IUPAC name of 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate (CID 161108437) is 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate.

What is the SMILES notation for 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?

The canonical SMILES for 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)c1cc(C)cc(C)c1.C=CC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C=C)c(C)c2)C(F)(F)F)cc1C.CN1C(=O)C2C3C=CC(C2C1=O)C1C(=O)N(C)C(=O)C31.CN1C(=O)C2CC3C(=O)N(C)C(=O)C3CC2C1=O.CN1C(=O)c2ccc(C3(c4ccc5c(c4)C(=O)N(C)C5=O)c4ccccc4-c4ccccc43)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C(C)(c2ccc(O)c(C)c2)C(F)(F)F)ccc1O.Cc1ccc(S)c(C)c1.

What is the InChIKey of 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?

The InChIKey is UJJKTIDTEYFCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O4.C23H21F3O4.C17H17F3O2.C16H20O5.C14H14N2O4.C12H14N2O4.2C12H18.C8H10S/c1-32-27(34)21-13-11-17(15-23(21)29(32)36)31(18-12-14-22-24(16-18)30(37)33(2)28(22)35)25-9-5-3-7-19(25)20-8-4-6-10-26(20)31;1-6-20(27)29-18-10-8-16(12-14(18)3)22(5,23(24,25)26)17-9-11-19(15(4)13-17)30-21(28)7-2;1-10-8-12(4-6-14(10)21)16(3,17(18,19)20)13-5-7-15(22)11(2)9-13;1-10(2)15(18)20-8-14(17)9-21-16(19)13-6-11(3)5-12(4)7-13;1-15-11(17)7-5-3-4-6(8(7)12(15)18)10-9(5)13(19)16(2)14(10)20;1-13-9(15)5-3-7-8(4-6(5)10(13)16)12(18)14(2)11(7)17;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6/h3-16H,1-2H3;6-13H,1-2H2,3-5H3;4-9,21-22H,1-3H3;5-7,14,17H,1,8-9H2,2-4H3;3-10H,1-2H3;5-8H,3-4H2,1-2H3;2*1-6H3;3-5,9H,1-2H3.

What are the key properties of 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?

2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate has a molecular weight of 2492.88 g/mol, XLogP of 24.55, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 161108437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).