[(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate

C28H38O3Si — CID 101366608

About [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate

[(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate (PubChem CID 101366608) has the molecular formula C28H38O3Si and a molecular weight of 450.70 g/mol. Its IUPAC name is [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate.

Molecular Properties

• Compound Name: [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate
• PubChem CID: 101366608
• Molecular Formula: C28H38O3Si
• Molecular Weight: 450.70 g/mol
• Exact Mass: 450.26
• IUPAC Name: [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate
• SMILES: C=CC[C@@H](Cc1ccccc1)OC(=O)C/C(O[Si](C)(C)C(C)(C)C)=C(\C)c1ccccc1
• InChI: InChI=1S/C28H38O3Si/c1-8-15-25(20-23-16-11-9-12-17-23)30-27(29)21-26(31-32(6,7)28(3,4)5)22(2)24-18-13-10-14-19-24/h8-14,16-19,25H,1,15,20-21H2,2-7H3/b26-22-/t25-/m0/s1
• InChIKey: RZKABQPGPDPLNX-DWCUFGPVSA-N
• XLogP: 7.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.70
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate?

The IUPAC name of [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate (CID 101366608) is [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate.

What is the SMILES notation for [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate?

The canonical SMILES for [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate is C=CC[C@@H](Cc1ccccc1)OC(=O)C/C(O[Si](C)(C)C(C)(C)C)=C(\C)c1ccccc1.

What is the InChIKey of [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate?

The InChIKey is RZKABQPGPDPLNX-DWCUFGPVSA-N. The full InChI is InChI=1S/C28H38O3Si/c1-8-15-25(20-23-16-11-9-12-17-23)30-27(29)21-26(31-32(6,7)28(3,4)5)22(2)24-18-13-10-14-19-24/h8-14,16-19,25H,1,15,20-21H2,2-7H3/b26-22-/t25-/m0/s1.

What are the key properties of [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate?

[(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate has a molecular weight of 450.70 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-phenylpent-4-en-2-yl] (Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylpent-3-enoate is sourced from PubChem (CID 101366608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).