(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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C50H47F6NO6Si — CID 23834475

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-phenylbut-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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834475) has the molecular formula C50H47F6NO6Si and a molecular weight of 900.00 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-phenylbut-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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834475
• Molecular Formula: C50H47F6NO6Si
• Molecular Weight: 900.00 g/mol
• Exact Mass: 899.31
• 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-phenylbut-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)c3ccccc3)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/C50H47F6NO6Si/c1-48(2,3)64(39-15-9-5-10-16-39,40-17-11-6-12-18-40)62-29-33-24-41-45(47(60)57(46(41)59)36-26-34(49(51,52)53)25-35(27-36)50(54,55)56)42-30-61-43(44(33)42)22-19-32(31-13-7-4-8-14-31)23-37-20-21-38(28-58)63-37/h4-18,20-21,23,25-27,41-43,45,58H,19,22,24,28-30H2,1-3H3/b32-23-/t41-,42+,43-,45-/m1/s1
• InChIKey: OXLISFABRQOPJO-XNNVJQHWSA-N
• XLogP: 10.23
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.00
LogP ≤ 5	10.23
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)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834475) 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-phenylbut-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-phenylbut-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-phenylbut-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)c3ccccc3)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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is OXLISFABRQOPJO-XNNVJQHWSA-N. The full InChI is InChI=1S/C50H47F6NO6Si/c1-48(2,3)64(39-15-9-5-10-16-39,40-17-11-6-12-18-40)62-29-33-24-41-45(47(60)57(46(41)59)36-26-34(49(51,52)53)25-35(27-36)50(54,55)56)42-30-61-43(44(33)42)22-19-32(31-13-7-4-8-14-31)23-37-20-21-38(28-58)63-37/h4-18,20-21,23,25-27,41-43,45,58H,19,22,24,28-30H2,1-3H3/b32-23-/t41-,42+,43-,45-/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-phenylbut-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-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 900.00 g/mol, XLogP of 10.23, 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)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).