(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C36H46N2O5 — CID 23747035

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747035) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23747035
• Molecular Formula: C36H46N2O5
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.34
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: C/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C36H46N2O5/c1-23(2)29-20-30-34(31(22-39)33(29)32(41)13-12-24(3)18-26-10-7-11-28(40)19-26)36(43)38(35(30)42)27-14-16-37(17-15-27)21-25-8-5-4-6-9-25/h4-11,18-19,23,27,30-32,34,39-41H,12-17,20-22H2,1-3H3/b24-18+/t30-,31+,32-,34-/m1/s1
• InChIKey: GPHRSQBCIUAVOX-ONSPREGOSA-N
• XLogP: 5.17
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747035) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1cccc(O)c1)CC[C@@H](O)C1=C(C(C)C)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-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is GPHRSQBCIUAVOX-ONSPREGOSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-23(2)29-20-30-34(31(22-39)33(29)32(41)13-12-24(3)18-26-10-7-11-28(40)19-26)36(43)38(35(30)42)27-14-16-37(17-15-27)21-25-8-5-4-6-9-25/h4-11,18-19,23,27,30-32,34,39-41H,12-17,20-22H2,1-3H3/b24-18+/t30-,31+,32-,34-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 586.77 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).