trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate

C23H42O4Si2 — CID 10094699

About trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate

trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10094699) has the molecular formula C23H42O4Si2 and a molecular weight of 438.76 g/mol. Its IUPAC name is trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
• PubChem CID: 10094699
• Molecular Formula: C23H42O4Si2
• Molecular Weight: 438.76 g/mol
• Exact Mass: 438.26
• IUPAC Name: trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)C[C@@H](/C=C/C[Si](C)(C)C)[C@H](/C=C/C[Si](C)(C)C)C1
• InChI: InChI=1S/C23H42O4Si2/c1-9-26-21(24)23(22(25)27-10-2)17-19(13-11-15-28(3,4)5)20(18-23)14-12-16-29(6,7)8/h11-14,19-20H,9-10,15-18H2,1-8H3/b13-11+,14-12+/t19-,20-/m1/s1
• InChIKey: GDUNWZOEJTZAOK-YZKIUJHNSA-N
• XLogP: 5.91
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.76
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?

The IUPAC name of trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 10094699) is trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate.

What is the SMILES notation for trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?

The canonical SMILES for trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](/C=C/C[Si](C)(C)C)[C@H](/C=C/C[Si](C)(C)C)C1.

What is the InChIKey of trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?

The InChIKey is GDUNWZOEJTZAOK-YZKIUJHNSA-N. The full InChI is InChI=1S/C23H42O4Si2/c1-9-26-21(24)23(22(25)27-10-2)17-19(13-11-15-28(3,4)5)20(18-23)14-12-16-29(6,7)8/h11-14,19-20H,9-10,15-18H2,1-8H3/b13-11+,14-12+/t19-,20-/m1/s1.

What are the key properties of trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate?

trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 438.76 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-diethyl (3S,4S)-3,4-bis[(E)-3-trimethylsilylprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10094699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).