ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate

C22H40O5Si — CID 139252223

About ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate

ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate (PubChem CID 139252223) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate
• PubChem CID: 139252223
• Molecular Formula: C22H40O5Si
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.26
• IUPAC Name: ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H40O5Si/c1-10-24-20(23)12-11-17(2)15-18(3)19(16-22(7)25-13-14-26-22)27-28(8,9)21(4,5)6/h11-12,15,18-19H,10,13-14,16H2,1-9H3/b12-11+,17-15+/t18-,19-/m1/s1
• InChIKey: ZXLHCMOJBJSUPW-GMVAFRFFSA-N
• XLogP: 5.23
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate (CID 139252223) is ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate?

The InChIKey is ZXLHCMOJBJSUPW-GMVAFRFFSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-10-24-20(23)12-11-17(2)15-18(3)19(16-22(7)25-13-14-26-22)27-28(8,9)21(4,5)6/h11-12,15,18-19H,10,13-14,16H2,1-9H3/b12-11+,17-15+/t18-,19-/m1/s1.

What are the key properties of ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate?

ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate has a molecular weight of 412.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate is sourced from PubChem (CID 139252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).