[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate

C28H49IO5Si — CID 134941097

IUPAC[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate
SMILESC=C[C@H](CCC/C=C/C(=O)O[C@H](C/C(C)=C/I)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C28H49IO5Si/c1-11-25(32-21-31-8)15-13-12-14-16-27(30)34-26(18-22(2)19-29)24(4)17-23(3)20-33-35(9,10)28(5,6)7/h11,14,16-17,19,24-26H,1,12-13,15,18,20-21H2,2-10H3/b16-14+,22-19+,23-17+/t24-,25-,26-/m1/s1
InChIKeyFLFHUBOMEBSGLJ-QEFHVENNSA-N
MW620.69 g/mol
LogP8.13
Rot. Bonds17

About [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate

[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate (PubChem CID 134941097) has the molecular formula C28H49IO5Si and a molecular weight of 620.69 g/mol. Its IUPAC name is [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate.

Molecular Properties

Compound Name[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate
PubChem CID134941097
Molecular FormulaC28H49IO5Si
Molecular Weight620.69 g/mol
Exact Mass620.24
IUPAC Name[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate
SMILESC=C[C@H](CCC/C=C/C(=O)O[C@H](C/C(C)=C/I)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C28H49IO5Si/c1-11-25(32-21-31-8)15-13-12-14-16-27(30)34-26(18-22(2)19-29)24(4)17-23(3)20-33-35(9,10)28(5,6)7/h11,14,16-17,19,24-26H,1,12-13,15,18,20-21H2,2-10H3/b16-14+,22-19+,23-17+/t24-,25-,26-/m1/s1
InChIKeyFLFHUBOMEBSGLJ-QEFHVENNSA-N
XLogP8.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate with MolForge

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Related Compounds

methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
tert-butyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-methylocta-2,7-dienoate
CID 15384704
methyl (2Z,4E,6R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6-methylnona-2,4-dienoate
CID 15981705
methyl (2E,4R,5R,7E)-8-iodo-2,4,7-trimethyl-5-triethylsilyloxyocta-2,7-dienoate
CID 44466010
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 46849961
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7R)-7-(methoxymethoxy)nona-2,8-dienoate
CID 101852295
ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
CID 134866147
2-trimethylsilylethoxymethyl (2E,4S,5R,6E)-7-iodo-4-methyl-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
CID 134887041
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261
ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate
CID 135015589

Frequently Asked Questions

What is the IUPAC name of [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate?
The IUPAC name of [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate (CID 134941097) is [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate.
What is the SMILES notation for [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate?
The canonical SMILES for [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate is C=C[C@H](CCC/C=C/C(=O)O[C@H](C/C(C)=C/I)[C@H](C)/C=C(\C)CO[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate?
The InChIKey is FLFHUBOMEBSGLJ-QEFHVENNSA-N. The full InChI is InChI=1S/C28H49IO5Si/c1-11-25(32-21-31-8)15-13-12-14-16-27(30)34-26(18-22(2)19-29)24(4)17-23(3)20-33-35(9,10)28(5,6)7/h11,14,16-17,19,24-26H,1,12-13,15,18,20-21H2,2-10H3/b16-14+,22-19+,23-17+/t24-,25-,26-/m1/s1.
What are the key properties of [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate?
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate has a molecular weight of 620.69 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate is sourced from PubChem (CID 134941097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).