(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C31H37FN2O5 — CID 23919033

About (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23919033) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
• PubChem CID: 23919033
• Molecular Formula: C31H37FN2O5
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.27
• IUPAC Name: (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
• SMILES: CCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
• InChI: InChI=1S/C31H37FN2O5/c1-2-6-21-16-23-28(24-17-27(39-31(21,24)38)20-9-10-26(35)25(32)15-20)30(37)34(29(23)36)22-11-13-33(14-12-22)18-19-7-4-3-5-8-19/h3-5,7-10,15,21-24,27-28,35,38H,2,6,11-14,16-18H2,1H3/t21-,23-,24-,27-,28-,31+/m0/s1
• InChIKey: CZPLAISJUJUVFP-HDJDXOQGSA-N
• XLogP: 4.38
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?

The IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23919033) is (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

What is the SMILES notation for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?

The canonical SMILES for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CCC[C@H]1C[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O.

What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?

The InChIKey is CZPLAISJUJUVFP-HDJDXOQGSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-2-6-21-16-23-28(24-17-27(39-31(21,24)38)20-9-10-26(35)25(32)15-20)30(37)34(29(23)36)22-11-13-33(14-12-22)18-19-7-4-3-5-8-19/h3-5,7-10,15,21-24,27-28,35,38H,2,6,11-14,16-18H2,1H3/t21-,23-,24-,27-,28-,31+/m0/s1.

What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?

(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 536.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23919033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).