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

C38H36F6N2O4 — CID 135846858

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

(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135846858) has the molecular formula C38H36F6N2O4 and a molecular weight of 698.70 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135846858
• Molecular Formula: C38H36F6N2O4
• Molecular Weight: 698.70 g/mol
• Exact Mass: 698.26
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C38H36F6N2O4/c1-4-7-24-15-28-33(36(49)46(35(28)48)27-17-25(37(39,40)41)16-26(18-27)38(42,43)44)29-19-50-31(32(24)29)10-9-23(30-8-5-6-11-45-30)14-22-12-20(2)34(47)21(3)13-22/h5-6,8,11-14,16-18,28-29,31,33,47H,4,7,9-10,15,19H2,1-3H3/b23-14-/t28-,29+,31-,33-/m1/s1
• InChIKey: MURVKIRQILZAOW-IRXZSNPXSA-N
• XLogP: 9.08
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.70
LogP ≤ 5	9.08
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135846858) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-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-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1.

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

The InChIKey is MURVKIRQILZAOW-IRXZSNPXSA-N. The full InChI is InChI=1S/C38H36F6N2O4/c1-4-7-24-15-28-33(36(49)46(35(28)48)27-17-25(37(39,40)41)16-26(18-27)38(42,43)44)29-19-50-31(32(24)29)10-9-23(30-8-5-6-11-45-30)14-22-12-20(2)34(47)21(3)13-22/h5-6,8,11-14,16-18,28-29,31,33,47H,4,7,9-10,15,19H2,1-3H3/b23-14-/t28-,29+,31-,33-/m1/s1.

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

(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 698.70 g/mol, XLogP of 9.08, 8 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-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135846858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).