(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C44H49NO5SSi — CID 23946484

About (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946484) has the molecular formula C44H49NO5SSi and a molecular weight of 732.03 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23946484
• Molecular Formula: C44H49NO5SSi
• Molecular Weight: 732.03 g/mol
• Exact Mass: 731.31
• IUPAC Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
• InChI: InChI=1S/C44H49NO5SSi/c1-5-30(25-31-18-21-33(46)22-19-31)20-23-39-40-32(26-37-41(38(40)29-49-39)43(48)45(42(37)47)27-34-13-12-24-51-34)28-50-52(44(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36/h6-19,21-22,24-25,37-39,41,46H,5,20,23,26-29H2,1-4H3/b30-25+/t37-,38+,39-,41-/m1/s1
• InChIKey: YEWVCOVMNVUFGC-RYTPMURESA-N
• XLogP: 8.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.03
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946484) is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is YEWVCOVMNVUFGC-RYTPMURESA-N. The full InChI is InChI=1S/C44H49NO5SSi/c1-5-30(25-31-18-21-33(46)22-19-31)20-23-39-40-32(26-37-41(38(40)29-49-39)43(48)45(42(37)47)27-34-13-12-24-51-34)28-50-52(44(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36/h6-19,21-22,24-25,37-39,41,46H,5,20,23,26-29H2,1-4H3/b30-25+/t37-,38+,39-,41-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 732.03 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).