tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane

C21H43BO3Si — CID 154719608

IUPACtert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane
SMILESCC/C(C)=C/[C@@H](B1OC(C)(C)C(C)(C)O1)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43BO3Si/c1-13-16(2)14-18(22-24-20(7,8)21(9,10)25-22)17(3)15-23-26(11,12)19(4,5)6/h14,17-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1
InChIKeyPPRYAXFCZVILDS-JPHOHROUSA-N
MW382.47 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane

tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane (PubChem CID 154719608) has the molecular formula C21H43BO3Si and a molecular weight of 382.47 g/mol. Its IUPAC name is tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane
PubChem CID154719608
Molecular FormulaC21H43BO3Si
Molecular Weight382.47 g/mol
Exact Mass382.31
IUPAC Nametert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane
SMILESCC/C(C)=C/[C@@H](B1OC(C)(C)C(C)(C)O1)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43BO3Si/c1-13-16(2)14-18(22-24-20(7,8)21(9,10)25-22)17(3)15-23-26(11,12)19(4,5)6/h14,17-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1
InChIKeyPPRYAXFCZVILDS-JPHOHROUSA-N
XLogP6.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
CID 101339681
tert-butyl-dimethyl-[(2R,3R)-2,3,6-trimethylhept-5-enoxy]silane
CID 154722229
(E,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-tert-butylsulfanyl-2,4-dimethylpent-1-en-3-ol
CID 10854068
5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-en-3-ol
CID 13198877
tert-butyl-[(E,2R)-2,4-dimethylhex-4-enoxy]-dimethylsilane
CID 10060311
(Z,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-en-3-ol
CID 138977970
tert-butyl-dimethyl-[(Z,2R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-4-en-2-yl]oxysilane
CID 122404223
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
tert-butyl-dimethyl-[(2S)-2-methylbutoxy]silane
CID 133082116
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane (CID 154719608) is tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane is CC/C(C)=C/[C@@H](B1OC(C)(C)C(C)(C)O1)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane?
The InChIKey is PPRYAXFCZVILDS-JPHOHROUSA-N. The full InChI is InChI=1S/C21H43BO3Si/c1-13-16(2)14-18(22-24-20(7,8)21(9,10)25-22)17(3)15-23-26(11,12)19(4,5)6/h14,17-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1.
What are the key properties of tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane?
tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane has a molecular weight of 382.47 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,3R)-2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-4-enoxy]-dimethylsilane is sourced from PubChem (CID 154719608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).