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

C54H59N3O5Si — CID 23834378

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834378) has the molecular formula C54H59N3O5Si and a molecular weight of 858.17 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834378
• Molecular Formula: C54H59N3O5Si
• Molecular Weight: 858.17 g/mol
• Exact Mass: 857.42
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H59N3O5Si/c1-54(2,3)63(44-20-9-5-10-21-44,45-22-11-6-12-23-45)62-36-41-34-46-51(53(60)57(52(46)59)42-27-30-56(31-28-42)35-38-16-7-4-8-17-38)47-37-61-49(50(41)47)26-25-40(48-24-13-14-29-55-48)32-39-18-15-19-43(58)33-39/h4-24,29,32-33,42,46-47,49,51,58H,25-28,30-31,34-37H2,1-3H3/b40-32-/t46-,47+,49-,51-/m1/s1
• InChIKey: BTXDJKYGVIIBHR-MQEAJUDTSA-N
• XLogP: 8.67
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.17
LogP ≤ 5	8.67
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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834378) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)(C)[Si](OCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

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

The InChIKey is BTXDJKYGVIIBHR-MQEAJUDTSA-N. The full InChI is InChI=1S/C54H59N3O5Si/c1-54(2,3)63(44-20-9-5-10-21-44,45-22-11-6-12-23-45)62-36-41-34-46-51(53(60)57(52(46)59)42-27-30-56(31-28-42)35-38-16-7-4-8-17-38)47-37-61-49(50(41)47)26-25-40(48-24-13-14-29-55-48)32-39-18-15-19-43(58)33-39/h4-24,29,32-33,42,46-47,49,51,58H,25-28,30-31,34-37H2,1-3H3/b40-32-/t46-,47+,49-,51-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 858.17 g/mol, XLogP of 8.67, 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-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).