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

C22H35BO4Si — CID 135060950

IUPAC[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-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](CCOC(C)=O)C[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H35BO4Si/c1-17(23-26-21(3,4)22(5,6)27-23)19(14-15-25-18(2)24)16-28(7,8)20-12-10-9-11-13-20/h9-13,19H,1,14-16H2,2-8H3/t19-/m1/s1
InChIKeySQZSJDAJQZYVTO-LJQANCHMSA-N
MW402.42 g/mol
LogP4.36
Rot. Bonds8

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

[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate (PubChem CID 135060950) has the molecular formula C22H35BO4Si and a molecular weight of 402.42 g/mol. Its IUPAC name is [(3S)-3-[[dimethyl(phenyl)silyl]methyl]-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]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
PubChem CID135060950
Molecular FormulaC22H35BO4Si
Molecular Weight402.42 g/mol
Exact Mass402.24
IUPAC Name[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-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](CCOC(C)=O)C[Si](C)(C)c1ccccc1
InChIInChI=1S/C22H35BO4Si/c1-17(23-26-21(3,4)22(5,6)27-23)19(14-15-25-18(2)24)16-28(7,8)20-12-10-9-11-13-20/h9-13,19H,1,14-16H2,2-8H3/t19-/m1/s1
InChIKeySQZSJDAJQZYVTO-LJQANCHMSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.36
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]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135850446
methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane
CID 101486287
dimethyl-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-3-yl]silane
CID 135049091
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate
CID 102227944
[(3R)-3-phenylbutyl] acetate
CID 12598598
3-[difluoro(phenyl)silyl]propyl acetate
CID 174136211
ethyl (2R)-2-amino-3-[dimethyl(phenyl)silyl]propanoate
CID 102211729
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
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[dimethyl(phenyl)silyl]methyl]-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]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate (CID 135060950) is [(3S)-3-[[dimethyl(phenyl)silyl]methyl]-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]methyl]-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]methyl]-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](CCOC(C)=O)C[Si](C)(C)c1ccccc1.
What is the InChIKey of [(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
The InChIKey is SQZSJDAJQZYVTO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H35BO4Si/c1-17(23-26-21(3,4)22(5,6)27-23)19(14-15-25-18(2)24)16-28(7,8)20-12-10-9-11-13-20/h9-13,19H,1,14-16H2,2-8H3/t19-/m1/s1.
What are the key properties of [(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate?
[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate has a molecular weight of 402.42 g/mol, XLogP of 4.36, 8 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]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate is sourced from PubChem (CID 135060950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).