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

C49H60N2O7Si — CID 23747095

IUPAC(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/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(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C49H60N2O7Si/c1-34(28-38-21-22-39(31-52)58-38)20-23-44(54)45-36(33-57-59(49(2,3)4,40-16-10-6-11-17-40)41-18-12-7-13-19-41)29-42-46(43(45)32-53)48(56)51(47(42)55)37-24-26-50(27-25-37)30-35-14-8-5-9-15-35/h5-19,21-22,28,37,42-44,46,52-54H,20,23-27,29-33H2,1-4H3/b34-28+/t42-,43+,44-,46-/m1/s1
InChIKeyXEPNRNDWAVURTH-KXMIXNGBSA-N
MW817.11 g/mol
LogP6.47
Rot. Bonds15

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747095) has the molecular formula C49H60N2O7Si and a molecular weight of 817.11 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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23747095
Molecular FormulaC49H60N2O7Si
Molecular Weight817.11 g/mol
Exact Mass816.42
IUPAC Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/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(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C49H60N2O7Si/c1-34(28-38-21-22-39(31-52)58-38)20-23-44(54)45-36(33-57-59(49(2,3)4,40-16-10-6-11-17-40)41-18-12-7-13-19-41)29-42-46(43(45)32-53)48(56)51(47(42)55)37-24-26-50(27-25-37)30-35-14-8-5-9-15-35/h5-19,21-22,28,37,42-44,46,52-54H,20,23-27,29-33H2,1-4H3/b34-28+/t42-,43+,44-,46-/m1/s1
InChIKeyXEPNRNDWAVURTH-KXMIXNGBSA-N
XLogP6.47
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.11
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747095) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-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(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO.
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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XEPNRNDWAVURTH-KXMIXNGBSA-N. The full InChI is InChI=1S/C49H60N2O7Si/c1-34(28-38-21-22-39(31-52)58-38)20-23-44(54)45-36(33-57-59(49(2,3)4,40-16-10-6-11-17-40)41-18-12-7-13-19-41)29-42-46(43(45)32-53)48(56)51(47(42)55)37-24-26-50(27-25-37)30-35-14-8-5-9-15-35/h5-19,21-22,28,37,42-44,46,52-54H,20,23-27,29-33H2,1-4H3/b34-28+/t42-,43+,44-,46-/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-[5-(hydroxymethyl)furan-2-yl]-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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 817.11 g/mol, XLogP of 6.47, 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-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).