(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C49H58N2O6Si — CID 23776594

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23776594) has the molecular formula C49H58N2O6Si and a molecular weight of 799.10 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23776594
• Molecular Formula: C49H58N2O6Si
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.41
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: C/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
• InChI: InChI=1S/C49H58N2O6Si/c1-34(28-38-21-22-39(31-52)57-38)20-23-44-45-36(32-56-58(49(2,3)4,40-16-10-6-11-17-40)41-18-12-7-13-19-41)29-42-46(43(45)33-55-44)48(54)51(47(42)53)37-24-26-50(27-25-37)30-35-14-8-5-9-15-35/h5-19,21-22,28,37,42-44,46,52H,20,23-27,29-33H2,1-4H3/b34-28+/t42-,43+,44-,46-/m1/s1
• InChIKey: LPLPHAVPIJGLRH-KXMIXNGBSA-N
• XLogP: 7.51
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
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 (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23776594) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is LPLPHAVPIJGLRH-KXMIXNGBSA-N. The full InChI is InChI=1S/C49H58N2O6Si/c1-34(28-38-21-22-39(31-52)57-38)20-23-44-45-36(32-56-58(49(2,3)4,40-16-10-6-11-17-40)41-18-12-7-13-19-41)29-42-46(43(45)33-55-44)48(54)51(47(42)53)37-24-26-50(27-25-37)30-35-14-8-5-9-15-35/h5-19,21-22,28,37,42-44,46,52H,20,23-27,29-33H2,1-4H3/b34-28+/t42-,43+,44-,46-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 799.10 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23776594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).