ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate

C23H38O5Si — CID 134962603

About ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate

ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate (PubChem CID 134962603) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate.

Molecular Properties

• Compound Name: ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
• PubChem CID: 134962603
• Molecular Formula: C23H38O5Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.25
• IUPAC Name: ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
• SMILES: C=C(C)C[C@@H](C/C(=C/CCC1=CCOC1=O)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H38O5Si/c1-9-26-22(25)19(12-10-11-18-13-14-27-21(18)24)16-20(15-17(2)3)28-29(7,8)23(4,5)6/h12-13,20H,2,9-11,14-16H2,1,3-8H3/b19-12-/t20-/m0/s1
• InChIKey: PXMUDHVYMQXJTQ-CBXNMNPBSA-N
• XLogP: 5.49
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?

The IUPAC name of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate (CID 134962603) is ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate.

What is the SMILES notation for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?

The canonical SMILES for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate is C=C(C)C[C@@H](C/C(=C/CCC1=CCOC1=O)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?

The InChIKey is PXMUDHVYMQXJTQ-CBXNMNPBSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-9-26-22(25)19(12-10-11-18-13-14-27-21(18)24)16-20(15-17(2)3)28-29(7,8)23(4,5)6/h12-13,20H,2,9-11,14-16H2,1,3-8H3/b19-12-/t20-/m0/s1.

What are the key properties of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?

ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate has a molecular weight of 422.64 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate is sourced from PubChem (CID 134962603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).