methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

C29H29BrN2O7 — CID 135811161

About methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (PubChem CID 135811161) has the molecular formula C29H29BrN2O7 and a molecular weight of 597.46 g/mol. Its IUPAC name is methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
• PubChem CID: 135811161
• Molecular Formula: C29H29BrN2O7
• Molecular Weight: 597.46 g/mol
• Exact Mass: 596.12
• IUPAC Name: methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
• SMILES: COCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
• InChI: InChI=1S/C29H29BrN2O7/c1-37-14-18-13-20-26(28(35)32(27(20)34)29(36)38-2)21-15-39-24(25(18)21)9-6-16(22-5-3-4-10-31-22)11-17-12-19(30)7-8-23(17)33/h3-5,7-8,10-12,20-21,24,26,33H,6,9,13-15H2,1-2H3/b16-11-/t20-,21+,24-,26-/m1/s1
• InChIKey: GLGRXIGQJAILJS-WARBFWMPSA-N
• XLogP: 4.60
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The IUPAC name of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (CID 135811161) is methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

What is the SMILES notation for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The canonical SMILES for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is COCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.

What is the InChIKey of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

The InChIKey is GLGRXIGQJAILJS-WARBFWMPSA-N. The full InChI is InChI=1S/C29H29BrN2O7/c1-37-14-18-13-20-26(28(35)32(27(20)34)29(36)38-2)21-15-39-24(25(18)21)9-6-16(22-5-3-4-10-31-22)11-17-12-19(30)7-8-23(17)33/h3-5,7-8,10-12,20-21,24,26,33H,6,9,13-15H2,1-2H3/b16-11-/t20-,21+,24-,26-/m1/s1.

What are the key properties of methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?

methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate has a molecular weight of 597.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 135811161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).