(3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H42N2O4 — CID 135569367

About (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135569367) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135569367
• Molecular Formula: C35H42N2O4
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.31
• IUPAC Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C35H42N2O4/c1-4-24-19-27-32(35(40)37(34(27)39)26-10-6-5-7-11-26)28-20-41-30(31(24)28)14-13-25(29-12-8-9-15-36-29)18-23-16-21(2)33(38)22(3)17-23/h8-9,12,15-18,26-28,30,32,38H,4-7,10-11,13-14,19-20H2,1-3H3/b25-18-/t27-,28+,30-,32-/m1/s1
• InChIKey: KTLWRZLGDKDJKJ-IKJGKDQWSA-N
• XLogP: 6.78
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135569367) is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is KTLWRZLGDKDJKJ-IKJGKDQWSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-4-24-19-27-32(35(40)37(34(27)39)26-10-6-5-7-11-26)28-20-41-30(31(24)28)14-13-25(29-12-8-9-15-36-29)18-23-16-21(2)33(38)22(3)17-23/h8-9,12,15-18,26-28,30,32,38H,4-7,10-11,13-14,19-20H2,1-3H3/b25-18-/t27-,28+,30-,32-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 554.73 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135569367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).