(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C38H35N3O8 — CID 135754811

About (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135754811) has the molecular formula C38H35N3O8 and a molecular weight of 661.71 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135754811
• Molecular Formula: C38H35N3O8
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.24
• IUPAC Name: (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)cc3)c3ccccn3)[C@@H]2CO)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H35N3O8/c42-22-32-35(34(44)17-14-25(33-11-4-5-18-39-33)19-24-12-15-29(43)16-13-24)26(23-49-30-9-2-1-3-10-30)20-31-36(32)38(46)40(37(31)45)27-7-6-8-28(21-27)41(47)48/h1-13,15-16,18-19,21,31-32,34,36,42-44H,14,17,20,22-23H2/b25-19-/t31-,32+,34-,36-/m1/s1
• InChIKey: SJJGLQQZNDZLCL-OYIUMUMASA-N
• XLogP: 5.57
• TPSA: 163.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135754811) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)cc3)c3ccccn3)[C@@H]2CO)C(=O)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is SJJGLQQZNDZLCL-OYIUMUMASA-N. The full InChI is InChI=1S/C38H35N3O8/c42-22-32-35(34(44)17-14-25(33-11-4-5-18-39-33)19-24-12-15-29(43)16-13-24)26(23-49-30-9-2-1-3-10-30)20-31-36(32)38(46)40(37(31)45)27-7-6-8-28(21-27)41(47)48/h1-13,15-16,18-19,21,31-32,34,36,42-44H,14,17,20,22-23H2/b25-19-/t31-,32+,34-,36-/m1/s1.

What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 661.71 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135754811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).