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

C49H46F6N2O6Si — CID 23890598

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890598) has the molecular formula C49H46F6N2O6Si and a molecular weight of 900.99 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23890598
• Molecular Formula: C49H46F6N2O6Si
• Molecular Weight: 900.99 g/mol
• Exact Mass: 900.30
• IUPAC Name: (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H46F6N2O6Si/c1-47(2,3)64(37-12-6-4-7-13-37,38-14-8-5-9-15-38)62-28-31-23-39-44(46(60)57(45(39)59)34-25-32(48(50,51)52)24-33(26-34)49(53,54)55)40-29-61-42(43(31)40)20-17-30(41-16-10-11-21-56-41)22-35-18-19-36(27-58)63-35/h4-16,18-19,21-22,24-26,39-40,42,44,58H,17,20,23,27-29H2,1-3H3/b30-22-/t39-,40+,42-,44-/m1/s1
• InChIKey: CYOLANFGLFZTOT-HIYZJFFTSA-N
• XLogP: 9.62
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.99
LogP ≤ 5	9.62
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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890598) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1)(c1ccccc1)c1ccccc1.

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

The InChIKey is CYOLANFGLFZTOT-HIYZJFFTSA-N. The full InChI is InChI=1S/C49H46F6N2O6Si/c1-47(2,3)64(37-12-6-4-7-13-37,38-14-8-5-9-15-38)62-28-31-23-39-44(46(60)57(45(39)59)34-25-32(48(50,51)52)24-33(26-34)49(53,54)55)40-29-61-42(43(31)40)20-17-30(41-16-10-11-21-56-41)22-35-18-19-36(27-58)63-35/h4-16,18-19,21-22,24-26,39-40,42,44,58H,17,20,23,27-29H2,1-3H3/b30-22-/t39-,40+,42-,44-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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 900.99 g/mol, XLogP of 9.62, 12 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-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-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 23890598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).