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

C29H34N2O6 — CID 23863138

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

(3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23863138) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
• PubChem CID: 23863138
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
• SMILES: O=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H34N2O6/c32-17-19-14-22-26(23-15-25(37-29(19,23)36)21-8-4-5-9-24(21)33)28(35)31(27(22)34)20-10-12-30(13-11-20)16-18-6-2-1-3-7-18/h1-9,19-20,22-23,25-26,32-33,36H,10-17H2/t19-,22+,23+,25+,26+,29-/m1/s1
• InChIKey: XGFKPTNFLXBAEE-XZCOCZDRSA-N
• XLogP: 2.44
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23863138) is (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

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

The canonical SMILES for (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is O=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C(=O)N1C1CCN(Cc2ccccc2)CC1.

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

The InChIKey is XGFKPTNFLXBAEE-XZCOCZDRSA-N. The full InChI is InChI=1S/C29H34N2O6/c32-17-19-14-22-26(23-15-25(37-29(19,23)36)21-8-4-5-9-24(21)33)28(35)31(27(22)34)20-10-12-30(13-11-20)16-18-6-2-1-3-7-18/h1-9,19-20,22-23,25-26,32-33,36H,10-17H2/t19-,22+,23+,25+,26+,29-/m1/s1.

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

(3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 506.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,5aS,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23863138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).