(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C41H50N2O7 — CID 23776293

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776293) has the molecular formula C41H50N2O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23776293
• Molecular Formula: C41H50N2O7
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.36
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C41H50N2O7/c1-2-9-28(22-33-15-16-34(25-44)50-33)14-17-37(46)38-30(27-49-32-12-7-4-8-13-32)23-35-39(36(38)26-45)41(48)43(40(35)47)31-18-20-42(21-19-31)24-29-10-5-3-6-11-29/h3-8,10-13,15-16,22,31,35-37,39,44-46H,2,9,14,17-21,23-27H2,1H3/b28-22+/t35-,36+,37-,39-/m1/s1
• InChIKey: FKMNKLOTYMKZEO-FDZWNLGOSA-N
• XLogP: 5.75
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776293) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is FKMNKLOTYMKZEO-FDZWNLGOSA-N. The full InChI is InChI=1S/C41H50N2O7/c1-2-9-28(22-33-15-16-34(25-44)50-33)14-17-37(46)38-30(27-49-32-12-7-4-8-13-32)23-35-39(36(38)26-45)41(48)43(40(35)47)31-18-20-42(21-19-31)24-29-10-5-3-6-11-29/h3-8,10-13,15-16,22,31,35-37,39,44-46H,2,9,14,17-21,23-27H2,1H3/b28-22+/t35-,36+,37-,39-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 682.86 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-1-hydroxy-4-[[5-(hydroxymethyl)furan-2-yl]methylidene]heptyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).