(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid

C25H34O3Si — CID 69284121

IUPAC(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H34O3Si/c1-20(13-12-14-21(2)24(26)27)19-28-29(25(3,4)5,22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,14-18,20H,12-13,19H2,1-5H3,(H,26,27)/b21-14+/t20-/m0/s1
InChIKeyHLCKOELOXFUAIW-LQOIVRHRSA-N
MW410.63 g/mol
LogP5.01
Rot. Bonds9

About (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid

(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid (PubChem CID 69284121) has the molecular formula C25H34O3Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
PubChem CID69284121
Molecular FormulaC25H34O3Si
Molecular Weight410.63 g/mol
Exact Mass410.23
IUPAC Name(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H34O3Si/c1-20(13-12-14-21(2)24(26)27)19-28-29(25(3,4)5,22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,14-18,20H,12-13,19H2,1-5H3,(H,26,27)/b21-14+/t20-/m0/s1
InChIKeyHLCKOELOXFUAIW-LQOIVRHRSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
[(2R)-5-bromo-2-methylpentoxy]-tert-butyl-diphenylsilane
CID 15282997
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
(E,6R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-6,8-dimethylnon-3-en-2-one
CID 71608924
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
2-bromo-3-[tert-butyl(diphenyl)silyl]oxypropanal
CID 101084153
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268

Frequently Asked Questions

What is the IUPAC name of (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid?
The IUPAC name of (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid (CID 69284121) is (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid.
What is the SMILES notation for (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid?
The canonical SMILES for (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid is C/C(=C\CC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid?
The InChIKey is HLCKOELOXFUAIW-LQOIVRHRSA-N. The full InChI is InChI=1S/C25H34O3Si/c1-20(13-12-14-21(2)24(26)27)19-28-29(25(3,4)5,22-15-8-6-9-16-22)23-17-10-7-11-18-23/h6-11,14-18,20H,12-13,19H2,1-5H3,(H,26,27)/b21-14+/t20-/m0/s1.
What are the key properties of (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid?
(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid has a molecular weight of 410.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 69284121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).