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

C44H51NO6SSi — CID 23890621

About (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890621) has the molecular formula C44H51NO6SSi and a molecular weight of 750.05 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23890621
• Molecular Formula: C44H51NO6SSi
• Molecular Weight: 750.05 g/mol
• Exact Mass: 749.32
• IUPAC Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/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(Cc3cccs3)C(=O)[C@H]12
• InChI: InChI=1S/C44H51NO6SSi/c1-5-13-30(24-32-20-21-33(27-46)51-32)19-22-39-40-31(25-37-41(38(40)29-49-39)43(48)45(42(37)47)26-34-14-12-23-52-34)28-50-53(44(2,3)4,35-15-8-6-9-16-35)36-17-10-7-11-18-36/h6-12,14-18,20-21,23-24,37-39,41,46H,5,13,19,22,25-29H2,1-4H3/b30-24+/t37-,38+,39-,41-/m1/s1
• InChIKey: XEGUHJUZSGBSBH-LHPRJBLPSA-N
• XLogP: 7.89
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.05
LogP ≤ 5	7.89
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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890621) is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/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(Cc3cccs3)C(=O)[C@H]12.

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

The InChIKey is XEGUHJUZSGBSBH-LHPRJBLPSA-N. The full InChI is InChI=1S/C44H51NO6SSi/c1-5-13-30(24-32-20-21-33(27-46)51-32)19-22-39-40-31(25-37-41(38(40)29-49-39)43(48)45(42(37)47)26-34-14-12-23-52-34)28-50-53(44(2,3)4,35-15-8-6-9-16-35)36-17-10-7-11-18-36/h6-12,14-18,20-21,23-24,37-39,41,46H,5,13,19,22,25-29H2,1-4H3/b30-24+/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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 750.05 g/mol, XLogP of 7.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23890621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).