[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate

C22H41FO4Si — CID 59466696

IUPAC[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
SMILESC[C@H](/C=C(/F)[C@@H](O)/C=C\CCOC(=O)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41FO4Si/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/h11,13,15-17,19,24H,12,14H2,1-10H3/b13-11-,18-15+/t16-,17+,19+/m1/s1
InChIKeyLVAIIRCBXXJFPY-RKSNOHIKSA-N
MW416.65 g/mol
LogP5.78
Rot. Bonds9

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

[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 59466696) has the molecular formula C22H41FO4Si and a molecular weight of 416.65 g/mol. Its IUPAC name is [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
PubChem CID59466696
Molecular FormulaC22H41FO4Si
Molecular Weight416.65 g/mol
Exact Mass416.28
IUPAC Name[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
SMILESC[C@H](/C=C(/F)[C@@H](O)/C=C\CCOC(=O)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H41FO4Si/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/h11,13,15-17,19,24H,12,14H2,1-10H3/b13-11-,18-15+/t16-,17+,19+/m1/s1
InChIKeyLVAIIRCBXXJFPY-RKSNOHIKSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.78
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate (CID 59466696) is [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is C[C@H](/C=C(/F)[C@@H](O)/C=C\CCOC(=O)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?
The InChIKey is LVAIIRCBXXJFPY-RKSNOHIKSA-N. The full InChI is InChI=1S/C22H41FO4Si/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/h11,13,15-17,19,24H,12,14H2,1-10H3/b13-11-,18-15+/t16-,17+,19+/m1/s1.
What are the key properties of [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate?
[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 416.65 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59466696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).