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

C37H38N2O7 — CID 23862814

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23862814) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23862814
• Molecular Formula: C37H38N2O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.27
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1cc(C)c(O)c(C)c1)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/C37H38N2O7/c1-4-24(17-25-15-22(2)35(40)23(3)16-25)13-14-32-33-26(20-45-29-11-6-5-7-12-29)18-30-34(31(33)21-46-32)37(42)38(36(30)41)27-9-8-10-28(19-27)39(43)44/h5-12,15-17,19,30-32,34,40H,4,13-14,18,20-21H2,1-3H3/b24-17+/t30-,31+,32-,34-/m1/s1
• InChIKey: GKSJXDAMDDDMJI-DBRHOVIUSA-N
• XLogP: 7.09
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	7.09
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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23862814) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1cc(C)c(O)c(C)c1)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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is GKSJXDAMDDDMJI-DBRHOVIUSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-4-24(17-25-15-22(2)35(40)23(3)16-25)13-14-32-33-26(20-45-29-11-6-5-7-12-29)18-30-34(31(33)21-46-32)37(42)38(36(30)41)27-9-8-10-28(19-27)39(43)44/h5-12,15-17,19,30-32,34,40H,4,13-14,18,20-21H2,1-3H3/b24-17+/t30-,31+,32-,34-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 622.72 g/mol, XLogP of 7.09, 10 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-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23862814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).