(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C47H51IN2O8Si — CID 23918796

About (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918796) has the molecular formula C47H51IN2O8Si and a molecular weight of 926.92 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23918796
• Molecular Formula: C47H51IN2O8Si
• Molecular Weight: 926.92 g/mol
• Exact Mass: 926.25
• IUPAC Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12
• InChI: InChI=1S/C47H51IN2O8Si/c1-6-14-30(23-31-24-39(48)44(51)41(25-31)56-5)21-22-40-42-32(28-58-59(47(2,3)4,35-17-9-7-10-18-35)36-19-11-8-12-20-36)26-37-43(38(42)29-57-40)46(53)49(45(37)52)33-15-13-16-34(27-33)50(54)55/h7-13,15-20,23-25,27,37-38,40,43,51H,6,14,21-22,26,28-29H2,1-5H3/b30-23+/t37-,38+,40-,43-/m1/s1
• InChIKey: KMRRJFOZNAVRSO-KXLIYLIHSA-N
• XLogP: 8.98
• TPSA: 128.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.92
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918796) is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is KMRRJFOZNAVRSO-KXLIYLIHSA-N. The full InChI is InChI=1S/C47H51IN2O8Si/c1-6-14-30(23-31-24-39(48)44(51)41(25-31)56-5)21-22-40-42-32(28-58-59(47(2,3)4,35-17-9-7-10-18-35)36-19-11-8-12-20-36)26-37-43(38(42)29-57-40)46(53)49(45(37)52)33-15-13-16-34(27-33)50(54)55/h7-13,15-20,23-25,27,37-38,40,43,51H,6,14,21-22,26,28-29H2,1-5H3/b30-23+/t37-,38+,40-,43-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 926.92 g/mol, XLogP of 8.98, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).