dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate

C30H28F6N2O6 — CID 56656575

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28F6N2O6/c1-27(25(41)43-3)19-17(21(37-27)13-5-9-15(10-6-13)29(31,32)33)23(39)18-20(24(19)40)28(2,26(42)44-4)38-22(18)14-7-11-16(12-8-14)30(34,35)36/h5-12,17-22,37-38H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyXUDFDGRJQCEBTG-LMCCOIAISA-N
MW626.55 g/mol
LogP4.19
Rot. Bonds4

About dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate

dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656575) has the molecular formula C30H28F6N2O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656575
Molecular FormulaC30H28F6N2O6
Molecular Weight626.55 g/mol
Exact Mass626.19
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H28F6N2O6/c1-27(25(41)43-3)19-17(21(37-27)13-5-9-15(10-6-13)29(31,32)33)23(39)18-20(24(19)40)28(2,26(42)44-4)38-22(18)14-7-11-16(12-8-14)30(34,35)36/h5-12,17-22,37-38H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyXUDFDGRJQCEBTG-LMCCOIAISA-N
XLogP4.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656575) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The InChIKey is XUDFDGRJQCEBTG-LMCCOIAISA-N. The full InChI is InChI=1S/C30H28F6N2O6/c1-27(25(41)43-3)19-17(21(37-27)13-5-9-15(10-6-13)29(31,32)33)23(39)18-20(24(19)40)28(2,26(42)44-4)38-22(18)14-7-11-16(12-8-14)30(34,35)36/h5-12,17-22,37-38H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1.
What are the key properties of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate has a molecular weight of 626.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-1,7-dimethyl-4,8-dioxo-3,5-bis[4-(trifluoromethyl)phenyl]-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is sourced from PubChem (CID 56656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).