[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate

C24H46O5Si — CID 11408110

IUPAC[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si/c1-18(16-27-30(11,12)22(5,6)7)14-13-15-19(28-20(25)21(2,3)4)24(10)17-26-23(8,9)29-24/h14,19H,13,15-17H2,1-12H3/b18-14+/t19-,24+/m0/s1
InChIKeyZQBJRFKITFMWMN-KFJDUODQSA-N
MW442.71 g/mol
LogP6.23
Rot. Bonds8

About [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate

[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate (PubChem CID 11408110) has the molecular formula C24H46O5Si and a molecular weight of 442.71 g/mol. Its IUPAC name is [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
PubChem CID11408110
Molecular FormulaC24H46O5Si
Molecular Weight442.71 g/mol
Exact Mass442.31
IUPAC Name[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si/c1-18(16-27-30(11,12)22(5,6)7)14-13-15-19(28-20(25)21(2,3)4)24(10)17-26-23(8,9)29-24/h14,19H,13,15-17H2,1-12H3/b18-14+/t19-,24+/m0/s1
InChIKeyZQBJRFKITFMWMN-KFJDUODQSA-N
XLogP6.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate (CID 11408110) is [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate is C/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is ZQBJRFKITFMWMN-KFJDUODQSA-N. The full InChI is InChI=1S/C24H46O5Si/c1-18(16-27-30(11,12)22(5,6)7)14-13-15-19(28-20(25)21(2,3)4)24(10)17-26-23(8,9)29-24/h14,19H,13,15-17H2,1-12H3/b18-14+/t19-,24+/m0/s1.
What are the key properties of [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
[(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 442.71 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11408110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).