ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate

C28H49BrO5Si — CID 10650774

About ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate

ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate (PubChem CID 10650774) has the molecular formula C28H49BrO5Si and a molecular weight of 573.69 g/mol. Its IUPAC name is ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate.

Molecular Properties

• Compound Name: ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
• PubChem CID: 10650774
• Molecular Formula: C28H49BrO5Si
• Molecular Weight: 573.69 g/mol
• Exact Mass: 572.25
• IUPAC Name: ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
• SMILES: CCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](/C=C(Br)/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)OCOC
• InChI: InChI=1S/C28H49BrO5Si/c1-12-32-27(30)24(5)18-22(3)17-23(4)26(33-20-31-9)19-25(29)14-13-21(2)15-16-34-35(10,11)28(6,7)8/h13-15,18-19,22-23,26H,12,16-17,20H2,1-11H3/b14-13+,21-15+,24-18+,25-19-/t22-,23-,26+/m0/s1
• InChIKey: OJGRLAKLUZCYNJ-QPBPNPEDSA-N
• XLogP: 7.95
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?

The IUPAC name of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate (CID 10650774) is ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate.

What is the SMILES notation for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?

The canonical SMILES for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate is CCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](/C=C(Br)/C=C/C(C)=C/CO[Si](C)(C)C(C)(C)C)OCOC.

What is the InChIKey of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?

The InChIKey is OJGRLAKLUZCYNJ-QPBPNPEDSA-N. The full InChI is InChI=1S/C28H49BrO5Si/c1-12-32-27(30)24(5)18-22(3)17-23(4)26(33-20-31-9)19-25(29)14-13-21(2)15-16-34-35(10,11)28(6,7)8/h13-15,18-19,22-23,26H,12,16-17,20H2,1-11H3/b14-13+,21-15+,24-18+,25-19-/t22-,23-,26+/m0/s1.

What are the key properties of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?

ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate has a molecular weight of 573.69 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate is sourced from PubChem (CID 10650774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).