6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C34H40N2O6 — CID 23834373

About 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23834373) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• PubChem CID: 23834373
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• SMILES: CCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
• InChI: InChI=1S/C34H40N2O6/c1-2-9-24-20-26-32(34(41)36(33(26)40)17-7-3-4-13-30(38)39)27-21-42-29(31(24)27)15-14-23(28-12-5-6-16-35-28)18-22-10-8-11-25(37)19-22/h5-6,8,10-12,16,18-19,26-27,29,32,37H,2-4,7,9,13-15,17,20-21H2,1H3,(H,38,39)/b23-18-/t26-,27+,29-,32-/m1/s1
• InChIKey: CNGGSAKXRDGHGS-QPQAJETOSA-N
• XLogP: 5.87
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The IUPAC name of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23834373) is 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is CCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.

What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The InChIKey is CNGGSAKXRDGHGS-QPQAJETOSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-2-9-24-20-26-32(34(41)36(33(26)40)17-7-3-4-13-30(38)39)27-21-42-29(31(24)27)15-14-23(28-12-5-6-16-35-28)18-22-10-8-11-25(37)19-22/h5-6,8,10-12,16,18-19,26-27,29,32,37H,2-4,7,9,13-15,17,20-21H2,1H3,(H,38,39)/b23-18-/t26-,27+,29-,32-/m1/s1.

What are the key properties of 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 572.70 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).