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

C43H49NO7Si — CID 23834157

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

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23834157) has the molecular formula C43H49NO7Si and a molecular weight of 719.95 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23834157
• Molecular Formula: C43H49NO7Si
• Molecular Weight: 719.95 g/mol
• Exact Mass: 719.33
• IUPAC Name: (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: C/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C43H49NO7Si/c1-29(24-32-21-22-33(26-45)51-32)20-23-38(47)39-30(25-36-40(37(39)27-46)42(49)44(41(36)48)31-14-8-5-9-15-31)28-50-52(43(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,21-22,24,36-38,40,45-47H,20,23,25-28H2,1-4H3/b29-24+/t36-,37+,38-,40-/m1/s1
• InChIKey: ZPTCAJZAXTWUKS-CSULYZESSA-N
• XLogP: 6.01
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.95
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23834157) is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CO.

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

The InChIKey is ZPTCAJZAXTWUKS-CSULYZESSA-N. The full InChI is InChI=1S/C43H49NO7Si/c1-29(24-32-21-22-33(26-45)51-32)20-23-38(47)39-30(25-36-40(37(39)27-46)42(49)44(41(36)48)31-14-8-5-9-15-31)28-50-52(43(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,21-22,24,36-38,40,45-47H,20,23,25-28H2,1-4H3/b29-24+/t36-,37+,38-,40-/m1/s1.

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

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 719.95 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23834157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).