dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate

C32H38O6Si — CID 101109049

About dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate

dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate (PubChem CID 101109049) has the molecular formula C32H38O6Si and a molecular weight of 546.74 g/mol. Its IUPAC name is dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate
• PubChem CID: 101109049
• Molecular Formula: C32H38O6Si
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.24
• IUPAC Name: dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate
• SMILES: COC(=O)C(/C=C/[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C32H38O6Si/c1-31(2,3)39(27-17-11-7-12-18-27,28-19-13-8-14-20-28)38-24-26(33)21-22-32(29(34)36-4,30(35)37-5)23-25-15-9-6-10-16-25/h6-22,26,33H,23-24H2,1-5H3/b22-21+/t26-/m0/s1
• InChIKey: MKVFFELTLXMZQP-RFJJORBGSA-N
• XLogP: 4.06
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate?

The IUPAC name of dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate (CID 101109049) is dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate.

What is the SMILES notation for dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate?

The canonical SMILES for dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate is COC(=O)C(/C=C/[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(Cc1ccccc1)C(=O)OC.

What is the InChIKey of dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate?

The InChIKey is MKVFFELTLXMZQP-RFJJORBGSA-N. The full InChI is InChI=1S/C32H38O6Si/c1-31(2,3)39(27-17-11-7-12-18-27,28-19-13-8-14-20-28)38-24-26(33)21-22-32(29(34)36-4,30(35)37-5)23-25-15-9-6-10-16-25/h6-22,26,33H,23-24H2,1-5H3/b22-21+/t26-/m0/s1.

What are the key properties of dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate?

dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate has a molecular weight of 546.74 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-benzyl-2-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybut-1-enyl]propanedioate is sourced from PubChem (CID 101109049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).