[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate

C22H39FO4Si — CID 88956754

IUPAC[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
SMILESC[C@H](/C=C(/F)[C@@H](O)C#CCCOC(=O)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39FO4Si/c1-16(17(2)27-28(9,10)22(6,7)8)15-18(23)19(24)13-11-12-14-26-20(25)21(3,4)5/h15-17,19,24H,12,14H2,1-10H3/b18-15+/t16-,17-,19+/m1/s1
InChIKeyZUVNNOUXHQLYPT-WHIYAZEVSA-N
MW414.63 g/mol
LogP5.23
Rot. Bonds7

About [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate

[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate (PubChem CID 88956754) has the molecular formula C22H39FO4Si and a molecular weight of 414.63 g/mol. Its IUPAC name is [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
PubChem CID88956754
Molecular FormulaC22H39FO4Si
Molecular Weight414.63 g/mol
Exact Mass414.26
IUPAC Name[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
SMILESC[C@H](/C=C(/F)[C@@H](O)C#CCCOC(=O)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39FO4Si/c1-16(17(2)27-28(9,10)22(6,7)8)15-18(23)19(24)13-11-12-14-26-20(25)21(3,4)5/h15-17,19,24H,12,14H2,1-10H3/b18-15+/t16-,17-,19+/m1/s1
InChIKeyZUVNNOUXHQLYPT-WHIYAZEVSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate (CID 88956754) is [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate is C[C@H](/C=C(/F)[C@@H](O)C#CCCOC(=O)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate?
The InChIKey is ZUVNNOUXHQLYPT-WHIYAZEVSA-N. The full InChI is InChI=1S/C22H39FO4Si/c1-16(17(2)27-28(9,10)22(6,7)8)15-18(23)19(24)13-11-12-14-26-20(25)21(3,4)5/h15-17,19,24H,12,14H2,1-10H3/b18-15+/t16-,17-,19+/m1/s1.
What are the key properties of [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate?
[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate has a molecular weight of 414.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 88956754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).