(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C44H46BrNO5Si — CID 23747538

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

(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747538) has the molecular formula C44H46BrNO5Si and a molecular weight of 776.84 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23747538
• Molecular Formula: C44H46BrNO5Si
• Molecular Weight: 776.84 g/mol
• Exact Mass: 775.23
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: C/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
• InChI: InChI=1S/C44H46BrNO5Si/c1-29(24-30-25-32(45)21-22-38(30)47)20-23-39-40-31(26-36-41(37(40)28-50-39)43(49)46(42(36)48)33-14-8-5-9-15-33)27-51-52(44(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,21-22,24-25,36-37,39,41,47H,20,23,26-28H2,1-4H3/b29-24+/t36-,37+,39-,41-/m1/s1
• InChIKey: BLNWRGIDHMJQNM-UPUCDAJKSA-N
• XLogP: 8.44
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.84
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747538) is (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

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

The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1cc(Br)ccc1O)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.

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

The InChIKey is BLNWRGIDHMJQNM-UPUCDAJKSA-N. The full InChI is InChI=1S/C44H46BrNO5Si/c1-29(24-30-25-32(45)21-22-38(30)47)20-23-39-40-31(26-36-41(37(40)28-50-39)43(49)46(42(36)48)33-14-8-5-9-15-33)27-51-52(44(2,3)4,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,21-22,24-25,36-37,39,41,47H,20,23,26-28H2,1-4H3/b29-24+/t36-,37+,39-,41-/m1/s1.

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

(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 776.84 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).