[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate

C23H37BO4Si — CID 135850446

IUPAC[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@@H](C(C)(C)COC(C)=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H37BO4Si/c1-17(24-27-22(5,6)23(7,8)28-24)20(21(3,4)16-26-18(2)25)29(9,10)19-14-12-11-13-15-19/h11-15,20H,1,16H2,2-10H3/t20-/m0/s1
InChIKeyBBVHJONNYBVIJY-FQEVSTJZSA-N
MW416.44 g/mol
LogP4.75
Rot. Bonds7

About [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate

[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate (PubChem CID 135850446) has the molecular formula C23H37BO4Si and a molecular weight of 416.44 g/mol. Its IUPAC name is [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate.

Molecular Properties

Compound Name[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
PubChem CID135850446
Molecular FormulaC23H37BO4Si
Molecular Weight416.44 g/mol
Exact Mass416.26
IUPAC Name[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@@H](C(C)(C)COC(C)=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C23H37BO4Si/c1-17(24-27-22(5,6)23(7,8)28-24)20(21(3,4)16-26-18(2)25)29(9,10)19-14-12-11-13-15-19/h11-15,20H,1,16H2,2-10H3/t20-/m0/s1
InChIKeyBBVHJONNYBVIJY-FQEVSTJZSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135060950
dimethyl-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-3-yl]silane
CID 135049091
tert-butyl-[(2R)-2-[dimethyl(phenyl)silyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoxy]-dimethylsilane
CID 135060739
[2,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]-dimethyl-phenylsilane
CID 100945364
methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane
CID 101486287
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 129009830
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-triphenylsilane
CID 139833210
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
[2-methyl-2-(2-methylphenyl)propyl] acetate
CID 166865476
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
CID 132541644

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
The IUPAC name of [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate (CID 135850446) is [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate.
What is the SMILES notation for [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
The canonical SMILES for [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate is C=C(B1OC(C)(C)C(C)(C)O1)[C@@H](C(C)(C)COC(C)=O)[Si](C)(C)c1ccccc1.
What is the InChIKey of [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
The InChIKey is BBVHJONNYBVIJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H37BO4Si/c1-17(24-27-22(5,6)23(7,8)28-24)20(21(3,4)16-26-18(2)25)29(9,10)19-14-12-11-13-15-19/h11-15,20H,1,16H2,2-10H3/t20-/m0/s1.
What are the key properties of [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate has a molecular weight of 416.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate is sourced from PubChem (CID 135850446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).