methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

C16H32O3Si — CID 14379848

IUPACmethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-12(2)15(13(3)10-11-14(17)18-7)19-20(8,9)16(4,5)6/h10-13,15H,1-9H3/b11-10+/t13-,15-/m0/s1
InChIKeyYBIPUHUWFWNNGC-GGBPEREOSA-N
MW300.51 g/mol
LogP4.40
Rot. Bonds6

About methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate

methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (PubChem CID 14379848) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
PubChem CID14379848
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Namemethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C16H32O3Si/c1-12(2)15(13(3)10-11-14(17)18-7)19-20(8,9)16(4,5)6/h10-13,15H,1-9H3/b11-10+/t13-,15-/m0/s1
InChIKeyYBIPUHUWFWNNGC-GGBPEREOSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.40
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'}

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Related Compounds

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
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate
CID 173195031
methyl (2E,4E,6R,7R,8E)-9-bromo-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethylnona-2,4,8-trienoate
CID 71528231
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
CID 102507183

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The IUPAC name of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate (CID 14379848) is methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is COC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
The InChIKey is YBIPUHUWFWNNGC-GGBPEREOSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-12(2)15(13(3)10-11-14(17)18-7)19-20(8,9)16(4,5)6/h10-13,15H,1-9H3/b11-10+/t13-,15-/m0/s1.
What are the key properties of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate?
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate has a molecular weight of 300.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 14379848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).