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

C36H31F6NO5 — CID 23834429

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834429) has the molecular formula C36H31F6NO5 and a molecular weight of 671.63 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834429
• Molecular Formula: C36H31F6NO5
• Molecular Weight: 671.63 g/mol
• Exact Mass: 671.21
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: C/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C36H31F6NO5/c1-20(13-21-7-5-6-10-29(21)44)11-12-30-31-22(18-47-26-8-3-2-4-9-26)14-27-32(28(31)19-48-30)34(46)43(33(27)45)25-16-23(35(37,38)39)15-24(17-25)36(40,41)42/h2-10,13,15-17,27-28,30,32,44H,11-12,14,18-19H2,1H3/b20-13+/t27-,28+,30-,32-/m1/s1
• InChIKey: ZSCIOFZSRQQVMT-QZLBLKTGSA-N
• XLogP: 8.21
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	8.21
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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834429) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12.

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

The InChIKey is ZSCIOFZSRQQVMT-QZLBLKTGSA-N. The full InChI is InChI=1S/C36H31F6NO5/c1-20(13-21-7-5-6-10-29(21)44)11-12-30-31-22(18-47-26-8-3-2-4-9-26)14-27-32(28(31)19-48-30)34(46)43(33(27)45)25-16-23(35(37,38)39)15-24(17-25)36(40,41)42/h2-10,13,15-17,27-28,30,32,44H,11-12,14,18-19H2,1H3/b20-13+/t27-,28+,30-,32-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 671.63 g/mol, XLogP of 8.21, 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-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).