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

C35H28BrF6NO5 — CID 23805803

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805803) has the molecular formula C35H28BrF6NO5 and a molecular weight of 736.50 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23805803
• Molecular Formula: C35H28BrF6NO5
• Molecular Weight: 736.50 g/mol
• Exact Mass: 735.11
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4cc(Br)ccc4O)c4ccccc4)OC[C@@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H28BrF6NO5/c36-24-7-8-28(45)20(11-24)10-19(18-4-2-1-3-5-18)6-9-29-30-21(16-44)12-26-31(27(30)17-48-29)33(47)43(32(26)46)25-14-22(34(37,38)39)13-23(15-25)35(40,41)42/h1-5,7-8,10-11,13-15,26-27,29,31,44-45H,6,9,12,16-17H2/b19-10-/t26-,27+,29-,31-/m1/s1
• InChIKey: QJZFANQQEOZZOZ-XFKFWNQMSA-N
• XLogP: 8.03
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.50
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805803) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4cc(Br)ccc4O)c4ccccc4)OC[C@@H]32)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is QJZFANQQEOZZOZ-XFKFWNQMSA-N. The full InChI is InChI=1S/C35H28BrF6NO5/c36-24-7-8-28(45)20(11-24)10-19(18-4-2-1-3-5-18)6-9-29-30-21(16-44)12-26-31(27(30)17-48-29)33(47)43(32(26)46)25-14-22(34(37,38)39)13-23(15-25)35(40,41)42/h1-5,7-8,10-11,13-15,26-27,29,31,44-45H,6,9,12,16-17H2/b19-10-/t26-,27+,29-,31-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 736.50 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).