ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate

C25H44O6Si — CID 138978683

About ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate

ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate (PubChem CID 138978683) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate.

Molecular Properties

• Compound Name: ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate
• PubChem CID: 138978683
• Molecular Formula: C25H44O6Si
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.29
• IUPAC Name: ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate
• SMILES: C=C(C)C[C@H](C/C(=C/CCC1=CC(OC)OC1OC)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44O6Si/c1-11-29-23(26)19(13-12-14-20-17-22(27-7)30-24(20)28-8)16-21(15-18(2)3)31-32(9,10)25(4,5)6/h13,17,21-22,24H,2,11-12,14-16H2,1,3-10H3/b19-13-/t21-,22?,24?/m1/s1
• InChIKey: GNWBZEZMHZCJBI-PODLNWCPSA-N
• XLogP: 5.90
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate?

The IUPAC name of ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate (CID 138978683) is ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate.

What is the SMILES notation for ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate?

The canonical SMILES for ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate is C=C(C)C[C@H](C/C(=C/CCC1=CC(OC)OC1OC)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate?

The InChIKey is GNWBZEZMHZCJBI-PODLNWCPSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-11-29-23(26)19(13-12-14-20-17-22(27-7)30-24(20)28-8)16-21(15-18(2)3)31-32(9,10)25(4,5)6/h13,17,21-22,24H,2,11-12,14-16H2,1,3-10H3/b19-13-/t21-,22?,24?/m1/s1.

What are the key properties of ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate?

ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate has a molecular weight of 468.71 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2,5-dimethoxy-2,5-dihydrofuran-3-yl)propylidene]-6-methylhept-6-enoate is sourced from PubChem (CID 138978683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).