methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate

C19H33BrO3Si — CID 71528231

IUPACmethyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate
SMILESCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/Br
InChIInChI=1S/C19H33BrO3Si/c1-14(10-11-17(21)22-7)12-15(2)18(16(3)13-20)23-24(8,9)19(4,5)6/h10-13,15,18H,1-9H3/b11-10+,14-12+,16-13+/t15-,18-/m1/s1
InChIKeyNUMICVYTNHRYJN-HBUJGULKSA-N
MW417.46 g/mol
LogP5.99
Rot. Bonds7

About methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate

methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate (PubChem CID 71528231) has the molecular formula C19H33BrO3Si and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate
PubChem CID71528231
Molecular FormulaC19H33BrO3Si
Molecular Weight417.46 g/mol
Exact Mass416.14
IUPAC Namemethyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate
SMILESCOC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/Br
InChIInChI=1S/C19H33BrO3Si/c1-14(10-11-17(21)22-7)12-15(2)18(16(3)13-20)23-24(8,9)19(4,5)6/h10-13,15,18H,1-9H3/b11-10+,14-12+,16-13+/t15-,18-/m1/s1
InChIKeyNUMICVYTNHRYJN-HBUJGULKSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
(2E,4E,6E,8E,10Z,12R,13R,14E)-13-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-1-methoxypropan-2-yl]-2,10,12,14-tetramethylhexadeca-2,4,6,8,10,14-hexaenamide
CID 25034370
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
(2E,4R,5R,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylocta-2,6-dien-1-ol
CID 11500377
tert-butyl-[(2E,4R,5R,6E,8E)-5,7-dimethyldeca-2,6,8-trien-4-yl]oxy-dimethylsilane
CID 10266482
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
CID 102342235
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
tert-butyl-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
CID 90919260
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
CID 134982372

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate?
The IUPAC name of methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate (CID 71528231) is methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate.
What is the SMILES notation for methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate?
The canonical SMILES for methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate is COC(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/Br.
What is the InChIKey of methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate?
The InChIKey is NUMICVYTNHRYJN-HBUJGULKSA-N. The full InChI is InChI=1S/C19H33BrO3Si/c1-14(10-11-17(21)22-7)12-15(2)18(16(3)13-20)23-24(8,9)19(4,5)6/h10-13,15,18H,1-9H3/b11-10+,14-12+,16-13+/t15-,18-/m1/s1.
What are the key properties of methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate?
methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate has a molecular weight of 417.46 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate is sourced from PubChem (CID 71528231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).