ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate

C26H27BrN2O6 — CID 135035503

IUPACethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H27BrN2O6/c1-5-35-26(34)19-14-10-15-17(23(31)28(3)22(15)30)11(2)16(14)20-21(25(33)29(4)24(20)32)18(19)12-6-8-13(27)9-7-12/h6-9,11,15-18,20-21H,5,10H2,1-4H3/t11?,15-,16+,17+,18-,20+,21-/m0/s1
InChIKeyJGNGURUDAFAOFQ-DLQNPEAFSA-N
MW543.41 g/mol
LogP2.52
Rot. Bonds3

About ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate

ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate (PubChem CID 135035503) has the molecular formula C26H27BrN2O6 and a molecular weight of 543.41 g/mol. Its IUPAC name is ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
PubChem CID135035503
Molecular FormulaC26H27BrN2O6
Molecular Weight543.41 g/mol
Exact Mass542.11
IUPAC Nameethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H27BrN2O6/c1-5-35-26(34)19-14-10-15-17(23(31)28(3)22(15)30)11(2)16(14)20-21(25(33)29(4)24(20)32)18(19)12-6-8-13(27)9-7-12/h6-9,11,15-18,20-21H,5,10H2,1-4H3/t11?,15-,16+,17+,18-,20+,21-/m0/s1
InChIKeyJGNGURUDAFAOFQ-DLQNPEAFSA-N
XLogP2.52
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The IUPAC name of ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate (CID 135035503) is ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate is CCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The InChIKey is JGNGURUDAFAOFQ-DLQNPEAFSA-N. The full InChI is InChI=1S/C26H27BrN2O6/c1-5-35-26(34)19-14-10-15-17(23(31)28(3)22(15)30)11(2)16(14)20-21(25(33)29(4)24(20)32)18(19)12-6-8-13(27)9-7-12/h6-9,11,15-18,20-21H,5,10H2,1-4H3/t11?,15-,16+,17+,18-,20+,21-/m0/s1.
What are the key properties of ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate has a molecular weight of 543.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate is sourced from PubChem (CID 135035503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).