dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate

C30H40O5Si — CID 135073337

About dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate

dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate (PubChem CID 135073337) has the molecular formula C30H40O5Si and a molecular weight of 508.73 g/mol. Its IUPAC name is dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate
• PubChem CID: 135073337
• Molecular Formula: C30H40O5Si
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.26
• IUPAC Name: dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate
• SMILES: COC(=O)C(CC[C@@H]1C=C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC
• InChI: InChI=1S/C30H40O5Si/c1-30(2,3)36(25-12-8-6-9-13-25,26-14-10-7-11-15-26)35-21-20-24-17-16-23(22-24)18-19-27(28(31)33-4)29(32)34-5/h6-17,23-24,27H,18-22H2,1-5H3/t23-,24+/m0/s1
• InChIKey: VKJUSMPUDYYEKB-BJKOFHAPSA-N
• XLogP: 4.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate?

The IUPAC name of dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate (CID 135073337) is dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate.

What is the SMILES notation for dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate?

The canonical SMILES for dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate is COC(=O)C(CC[C@@H]1C=C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC.

What is the InChIKey of dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate?

The InChIKey is VKJUSMPUDYYEKB-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H40O5Si/c1-30(2,3)36(25-12-8-6-9-13-25,26-14-10-7-11-15-26)35-21-20-24-17-16-23(22-24)18-19-27(28(31)33-4)29(32)34-5/h6-17,23-24,27H,18-22H2,1-5H3/t23-,24+/m0/s1.

What are the key properties of dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate?

dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate has a molecular weight of 508.73 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[(1S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopent-2-en-1-yl]ethyl]propanedioate is sourced from PubChem (CID 135073337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).