(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one

C29H34O3Si — CID 15942434

IUPAC(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
SMILESCCC(=O)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C29H34O3Si/c1-5-27(30)26(28(31)23-15-9-6-10-16-23)21-22-32-33(29(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21,28,31H,5,22H2,1-4H3/b26-21+
InChIKeyBXKVSMZQJPCESZ-YYADALCUSA-N
MW458.67 g/mol
LogP5.20
Rot. Bonds9

About (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one

(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one (PubChem CID 15942434) has the molecular formula C29H34O3Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
PubChem CID15942434
Molecular FormulaC29H34O3Si
Molecular Weight458.67 g/mol
Exact Mass458.23
IUPAC Name(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
SMILESCCC(=O)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)c1ccccc1
InChIInChI=1S/C29H34O3Si/c1-5-27(30)26(28(31)23-15-9-6-10-16-23)21-22-32-33(29(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21,28,31H,5,22H2,1-4H3/b26-21+
InChIKeyBXKVSMZQJPCESZ-YYADALCUSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
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

(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-(4-fluorophenyl)but-2-en-1-ol
CID 102228376
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
CID 56600054
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878
4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
3-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropanoic acid
CID 168947861
(E,2R)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-ol
CID 25223642
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-1-phenylpent-3-en-1-ol
CID 101394418
(Z,1R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-chlorophenyl)-2-ethylpent-2-en-1-ol
CID 101480551

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one?
The IUPAC name of (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one (CID 15942434) is (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one.
What is the SMILES notation for (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one?
The canonical SMILES for (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one is CCC(=O)/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)c1ccccc1.
What is the InChIKey of (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one?
The InChIKey is BXKVSMZQJPCESZ-YYADALCUSA-N. The full InChI is InChI=1S/C29H34O3Si/c1-5-27(30)26(28(31)23-15-9-6-10-16-23)21-22-32-33(29(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21,28,31H,5,22H2,1-4H3/b26-21+.
What are the key properties of (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one?
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one has a molecular weight of 458.67 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one is sourced from PubChem (CID 15942434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).