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

C32H30BrF6NO5 — CID 23805795

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805795) has the molecular formula C32H30BrF6NO5 and a molecular weight of 702.49 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23805795
• Molecular Formula: C32H30BrF6NO5
• Molecular Weight: 702.49 g/mol
• Exact Mass: 701.12
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO)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/C32H30BrF6NO5/c1-2-3-16(8-17-9-21(33)5-6-25(17)42)4-7-26-27-18(14-41)10-23-28(24(27)15-45-26)30(44)40(29(23)43)22-12-19(31(34,35)36)11-20(13-22)32(37,38)39/h5-6,8-9,11-13,23-24,26,28,41-42H,2-4,7,10,14-15H2,1H3/b16-8+/t23-,24+,26-,28-/m1/s1
• InChIKey: DQHBWMQDFXRSKI-CWIAUARSSA-N
• XLogP: 7.67
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.49
LogP ≤ 5	7.67
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'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805795) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO)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-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is DQHBWMQDFXRSKI-CWIAUARSSA-N. The full InChI is InChI=1S/C32H30BrF6NO5/c1-2-3-16(8-17-9-21(33)5-6-25(17)42)4-7-26-27-18(14-41)10-23-28(24(27)15-45-26)30(44)40(29(23)43)22-12-19(31(34,35)36)11-20(13-22)32(37,38)39/h5-6,8-9,11-13,23-24,26,28,41-42H,2-4,7,10,14-15H2,1H3/b16-8+/t23-,24+,26-,28-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 702.49 g/mol, XLogP of 7.67, 8 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-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).