ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate

C29H46O5Si — CID 16749503

About ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate

ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate (PubChem CID 16749503) has the molecular formula C29H46O5Si and a molecular weight of 502.77 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate
• PubChem CID: 16749503
• Molecular Formula: C29H46O5Si
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.31
• IUPAC Name: ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate
• SMILES: CCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](/C=C/COCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H46O5Si/c1-11-33-28(30)24(4)20-22(2)19-23(3)27(34-35(9,10)29(5,6)7)13-12-18-32-21-25-14-16-26(31-8)17-15-25/h12-17,19-20,23,27H,11,18,21H2,1-10H3/b13-12+,22-19+,24-20+/t23-,27-/m1/s1
• InChIKey: LNBXBFPUCASCRM-TZYULGELSA-N
• XLogP: 7.25
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate?

The IUPAC name of ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate (CID 16749503) is ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate.

What is the SMILES notation for ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate?

The canonical SMILES for ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate is CCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](/C=C/COCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate?

The InChIKey is LNBXBFPUCASCRM-TZYULGELSA-N. The full InChI is InChI=1S/C29H46O5Si/c1-11-33-28(30)24(4)20-22(2)19-23(3)27(34-35(9,10)29(5,6)7)13-12-18-32-21-25-14-16-26(31-8)17-15-25/h12-17,19-20,23,27H,11,18,21H2,1-10H3/b13-12+,22-19+,24-20+/t23-,27-/m1/s1.

What are the key properties of ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate?

ethyl (2E,4E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate has a molecular weight of 502.77 g/mol, XLogP of 7.25, 13 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,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-2,4,8-trienoate is sourced from PubChem (CID 16749503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).