1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H39BrN2O5Si — CID 15451457

About 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 15451457) has the molecular formula C31H39BrN2O5Si and a molecular weight of 627.65 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 15451457
• Molecular Formula: C31H39BrN2O5Si
• Molecular Weight: 627.65 g/mol
• Exact Mass: 626.18
• IUPAC Name: 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](O)C/C=C/CCBr)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H39BrN2O5Si/c1-22-21-34(30(37)33-29(22)36)27-20-26(28(38-27)25(35)18-12-7-13-19-32)39-40(31(2,3)4,23-14-8-5-9-15-23)24-16-10-6-11-17-24/h5-12,14-17,21,25-28,35H,13,18-20H2,1-4H3,(H,33,36,37)/b12-7+/t25-,26-,27+,28+/m0/s1
• InChIKey: FHHPCAFRQRYBKE-OQJNTFEFSA-N
• XLogP: 4.17
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 15451457) is 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@H](O)C/C=C/CCBr)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FHHPCAFRQRYBKE-OQJNTFEFSA-N. The full InChI is InChI=1S/C31H39BrN2O5Si/c1-22-21-34(30(37)33-29(22)36)27-20-26(28(38-27)25(35)18-12-7-13-19-32)39-40(31(2,3)4,23-14-8-5-9-15-23)24-16-10-6-11-17-24/h5-12,14-17,21,25-28,35H,13,18-20H2,1-4H3,(H,33,36,37)/b12-7+/t25-,26-,27+,28+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 627.65 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[(E,1S)-6-bromo-1-hydroxyhex-3-enyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 15451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).