[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate

C30H40O4Si — CID 10918000

About [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate

[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate (PubChem CID 10918000) has the molecular formula C30H40O4Si and a molecular weight of 492.73 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate
• PubChem CID: 10918000
• Molecular Formula: C30H40O4Si
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.27
• IUPAC Name: [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate
• SMILES: C=CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)/C=C/C(C)(C)C(=O)CC
• InChI: InChI=1S/C30H40O4Si/c1-8-16-24(34-28(32)21-22-30(6,7)27(31)9-2)23-33-35(29(3,4)5,25-17-12-10-13-18-25)26-19-14-11-15-20-26/h8,10-15,17-22,24H,1,9,16,23H2,2-7H3/b22-21+/t24-/m0/s1
• InChIKey: QWDCETJKWZVYSJ-JVAQPQQASA-N
• XLogP: 5.61
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate?

The IUPAC name of [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate (CID 10918000) is [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate.

What is the SMILES notation for [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate?

The canonical SMILES for [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate is C=CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)/C=C/C(C)(C)C(=O)CC.

What is the InChIKey of [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate?

The InChIKey is QWDCETJKWZVYSJ-JVAQPQQASA-N. The full InChI is InChI=1S/C30H40O4Si/c1-8-16-24(34-28(32)21-22-30(6,7)27(31)9-2)23-33-35(29(3,4)5,25-17-12-10-13-18-25)26-19-14-11-15-20-26/h8,10-15,17-22,24H,1,9,16,23H2,2-7H3/b22-21+/t24-/m0/s1.

What are the key properties of [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate?

[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate has a molecular weight of 492.73 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl] (E)-4,4-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 10918000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).