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

C36H36N2O7 — CID 23918599

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918599) has the molecular formula C36H36N2O7 and a molecular weight of 608.69 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23918599
• Molecular Formula: C36H36N2O7
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.25
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
• InChI: InChI=1S/C36H36N2O7/c1-2-9-23(18-24-10-6-7-15-31(24)39)16-17-32-33-25(21-44-28-13-4-3-5-14-28)19-29-34(30(33)22-45-32)36(41)37(35(29)40)26-11-8-12-27(20-26)38(42)43/h3-8,10-15,18,20,29-30,32,34,39H,2,9,16-17,19,21-22H2,1H3/b23-18+/t29-,30+,32-,34-/m1/s1
• InChIKey: BSYUQBFHRIZBIR-JTOAFGQSSA-N
• XLogP: 6.86
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918599) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.

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

The InChIKey is BSYUQBFHRIZBIR-JTOAFGQSSA-N. The full InChI is InChI=1S/C36H36N2O7/c1-2-9-23(18-24-10-6-7-15-31(24)39)16-17-32-33-25(21-44-28-13-4-3-5-14-28)19-29-34(30(33)22-45-32)36(41)37(35(29)40)26-11-8-12-27(20-26)38(42)43/h3-8,10-15,18,20,29-30,32,34,39H,2,9,16-17,19,21-22H2,1H3/b23-18+/t29-,30+,32-,34-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 608.69 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).