[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid

C18H41BO4Si2 — CID 24808649

IUPAC[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CC/C=C/B(O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H41BO4Si2/c1-17(2,3)24(7,8)22-15-16(13-11-12-14-19(20)21)23-25(9,10)18(4,5)6/h12,14,16,20-21H,11,13,15H2,1-10H3/b14-12+/t16-/m0/s1
InChIKeyHPEYDJBVYLXJHM-GRNBYLDVSA-N
MW388.51 g/mol
LogP4.75
Rot. Bonds9

About [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid

[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid (PubChem CID 24808649) has the molecular formula C18H41BO4Si2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid
PubChem CID24808649
Molecular FormulaC18H41BO4Si2
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Name[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CC/C=C/B(O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H41BO4Si2/c1-17(2,3)24(7,8)22-15-16(13-11-12-14-19(20)21)23-25(9,10)18(4,5)6/h12,14,16,20-21H,11,13,15H2,1-10H3/b14-12+/t16-/m0/s1
InChIKeyHPEYDJBVYLXJHM-GRNBYLDVSA-N
XLogP4.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid?
The IUPAC name of [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid (CID 24808649) is [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid.
What is the SMILES notation for [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid?
The canonical SMILES for [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid is CC(C)(C)[Si](C)(C)OC[C@H](CC/C=C/B(O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid?
The InChIKey is HPEYDJBVYLXJHM-GRNBYLDVSA-N. The full InChI is InChI=1S/C18H41BO4Si2/c1-17(2,3)24(7,8)22-15-16(13-11-12-14-19(20)21)23-25(9,10)18(4,5)6/h12,14,16,20-21H,11,13,15H2,1-10H3/b14-12+/t16-/m0/s1.
What are the key properties of [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid?
[(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid has a molecular weight of 388.51 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-1-enyl]boronic acid is sourced from PubChem (CID 24808649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).