[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate

C21H44O4Si2 — CID 71712630

IUPAC[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate
SMILESC=C(O[Si](C)(C)C)[C@H](COC(=O)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H44O4Si2/c1-15(2)27(16(3)4,17(5)6)25-19(18(7)24-26(11,12)13)14-23-20(22)21(8,9)10/h15-17,19H,7,14H2,1-6,8-13H3/t19-/m0/s1
InChIKeyASISXWLDBPBNND-IBGZPJMESA-N
MW416.75 g/mol
LogP6.50
Rot. Bonds10

About [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate

[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate (PubChem CID 71712630) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate
PubChem CID71712630
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Name[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate
SMILESC=C(O[Si](C)(C)C)[C@H](COC(=O)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H44O4Si2/c1-15(2)27(16(3)4,17(5)6)25-19(18(7)24-26(11,12)13)14-23-20(22)21(8,9)10/h15-17,19H,7,14H2,1-6,8-13H3/t19-/m0/s1
InChIKeyASISXWLDBPBNND-IBGZPJMESA-N
XLogP6.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 11699666
[(E)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 101375160

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate (CID 71712630) is [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate is C=C(O[Si](C)(C)C)[C@H](COC(=O)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is ASISXWLDBPBNND-IBGZPJMESA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-15(2)27(16(3)4,17(5)6)25-19(18(7)24-26(11,12)13)14-23-20(22)21(8,9)10/h15-17,19H,7,14H2,1-6,8-13H3/t19-/m0/s1.
What are the key properties of [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate?
[(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 416.75 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-trimethylsilyloxy-2-tri(propan-2-yl)silyloxybut-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71712630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).