(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C34H34F7NO4 — CID 23946668

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946668) has the molecular formula C34H34F7NO4 and a molecular weight of 653.64 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23946668
• Molecular Formula: C34H34F7NO4
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.24
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)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/C34H34F7NO4/c1-4-5-18(10-19-6-8-27(43)26(35)11-19)7-9-28-29-23(17(2)3)15-24-30(25(29)16-46-28)32(45)42(31(24)44)22-13-20(33(36,37)38)12-21(14-22)34(39,40)41/h6,8,10-14,17,24-25,28,30,43H,4-5,7,9,15-16H2,1-3H3/b18-10+/t24-,25+,28-,30-/m1/s1
• InChIKey: NRBKWVDCKBQBPH-WPJBSHFQSA-N
• XLogP: 8.71
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	8.71
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'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946668) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is NRBKWVDCKBQBPH-WPJBSHFQSA-N. The full InChI is InChI=1S/C34H34F7NO4/c1-4-5-18(10-19-6-8-27(43)26(35)11-19)7-9-28-29-23(17(2)3)15-24-30(25(29)16-46-28)32(45)42(31(24)44)22-13-20(33(36,37)38)12-21(14-22)34(39,40)41/h6,8,10-14,17,24-25,28,30,43H,4-5,7,9,15-16H2,1-3H3/b18-10+/t24-,25+,28-,30-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 653.64 g/mol, XLogP of 8.71, 8 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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).