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

C41H48BrNO5Si — CID 23834577

About (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-propyl-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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834577) has the molecular formula C41H48BrNO5Si and a molecular weight of 742.83 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-propyl-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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834577
• Molecular Formula: C41H48BrNO5Si
• Molecular Weight: 742.83 g/mol
• Exact Mass: 741.25
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C3[C@@H](CC/C(C)=C/c4cc(Br)ccc4O)OC[C@@H]32)C1=O
• InChI: InChI=1S/C41H48BrNO5Si/c1-6-21-43-39(45)33-24-29(25-48-49(41(3,4)5,31-13-9-7-10-14-31)32-15-11-8-12-16-32)37-34(38(33)40(43)46)26-47-36(37)20-17-27(2)22-28-23-30(42)18-19-35(28)44/h7-16,18-19,22-23,33-34,36,38,44H,6,17,20-21,24-26H2,1-5H3/b27-22+/t33-,34+,36-,38-/m1/s1
• InChIKey: WAAVORXJIWTYLQ-VGBMVVJXSA-N
• XLogP: 7.64
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.83
LogP ≤ 5	7.64
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-propyl-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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834577) is (3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-propyl-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-propyl-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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C3[C@@H](CC/C(C)=C/c4cc(Br)ccc4O)OC[C@@H]32)C1=O.

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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is WAAVORXJIWTYLQ-VGBMVVJXSA-N. The full InChI is InChI=1S/C41H48BrNO5Si/c1-6-21-43-39(45)33-24-29(25-48-49(41(3,4)5,31-13-9-7-10-14-31)32-15-11-8-12-16-32)37-34(38(33)40(43)46)26-47-36(37)20-17-27(2)22-28-23-30(42)18-19-35(28)44/h7-16,18-19,22-23,33-34,36,38,44H,6,17,20-21,24-26H2,1-5H3/b27-22+/t33-,34+,36-,38-/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-propyl-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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 742.83 g/mol, XLogP of 7.64, 11 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-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).