(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C51H61IN2O7Si — CID 23974471

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23974471) has the molecular formula C51H61IN2O7Si and a molecular weight of 969.05 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23974471
• Molecular Formula: C51H61IN2O7Si
• Molecular Weight: 969.05 g/mol
• Exact Mass: 968.33
• IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: COc1cc(/C=C(\C)CC[C@@H](O)C2=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]3[C@H]2CO)cc(I)c1O
• InChI: InChI=1S/C51H61IN2O7Si/c1-34(27-36-28-43(52)48(57)45(29-36)60-5)21-22-44(56)46-37(33-61-62(51(2,3)4,39-17-11-7-12-18-39)40-19-13-8-14-20-40)30-41-47(42(46)32-55)50(59)54(49(41)58)38-23-25-53(26-24-38)31-35-15-9-6-10-16-35/h6-20,27-29,38,41-42,44,47,55-57H,21-26,30-33H2,1-5H3/b34-27+/t41-,42+,44-,47-/m1/s1
• InChIKey: LWLRUDMOIBJZLF-OAUHLYAYSA-N
• XLogP: 7.70
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.05
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23974471) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc(/C=C(\C)CC[C@@H](O)C2=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]3[C@H]2CO)cc(I)c1O.

What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is LWLRUDMOIBJZLF-OAUHLYAYSA-N. The full InChI is InChI=1S/C51H61IN2O7Si/c1-34(27-36-28-43(52)48(57)45(29-36)60-5)21-22-44(56)46-37(33-61-62(51(2,3)4,39-17-11-7-12-18-39)40-19-13-8-14-20-40)30-41-47(42(46)32-55)50(59)54(49(41)58)38-23-25-53(26-24-38)31-35-15-9-6-10-16-35/h6-20,27-29,38,41-42,44,47,55-57H,21-26,30-33H2,1-5H3/b34-27+/t41-,42+,44-,47-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 969.05 g/mol, XLogP of 7.70, 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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).