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

C39H37F6NO4 — CID 23776636

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23776636) has the molecular formula C39H37F6NO4 and a molecular weight of 697.72 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-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23776636
• Molecular Formula: C39H37F6NO4
• Molecular Weight: 697.72 g/mol
• Exact Mass: 697.26
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: Cc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]23)c2ccccc2)cc(C)c1O
• InChI: InChI=1S/C39H37F6NO4/c1-20(2)29-18-30-34(37(49)46(36(30)48)28-16-26(38(40,41)42)15-27(17-28)39(43,44)45)31-19-50-32(33(29)31)11-10-25(24-8-6-5-7-9-24)14-23-12-21(3)35(47)22(4)13-23/h5-9,12-17,20,30-32,34,47H,10-11,18-19H2,1-4H3/b25-14-/t30-,31+,32-,34-/m1/s1
• InChIKey: PBLMVNQNYJVNJK-LXUFILBHSA-N
• XLogP: 9.54
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.72
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23776636) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is Cc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@H]23)c2ccccc2)cc(C)c1O.

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

The InChIKey is PBLMVNQNYJVNJK-LXUFILBHSA-N. The full InChI is InChI=1S/C39H37F6NO4/c1-20(2)29-18-30-34(37(49)46(36(30)48)28-16-26(38(40,41)42)15-27(17-28)39(43,44)45)31-19-50-32(33(29)31)11-10-25(24-8-6-5-7-9-24)14-23-12-21(3)35(47)22(4)13-23/h5-9,12-17,20,30-32,34,47H,10-11,18-19H2,1-4H3/b25-14-/t30-,31+,32-,34-/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-phenylbut-3-enyl]-4-propan-2-yl-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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 697.72 g/mol, XLogP of 9.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23776636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).