[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate

C44H78F2O8Si2 — CID 157334416

IUPAC[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate
SMILESC#CCCOC(=O)C(C)(C)C.C[C@H](/C=C(/F)C=O)[C@H](C)O[Si](C)(C)C(C)(C)C.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
InChIInChI=1S/C22H39FO4Si.C13H25FO2Si.C9H14O2/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;1-10(8-12(14)9-15)11(2)16-17(6,7)13(3,4)5;1-5-6-7-11-8(10)9(2,3)4/h15-17,19,24H,12,14H2,1-10H3;8-11H,1-7H3;1H,6-7H2,2-4H3/b18-15+;12-8+;/t16-,17+,19+;10-,11+;/m11./s1
InChIKeyBFRAPDFMCNOPNE-PUSAOJIQSA-N
MW829.27 g/mol
LogP10.91
Rot. Bonds14

About [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate

[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate (PubChem CID 157334416) has the molecular formula C44H78F2O8Si2 and a molecular weight of 829.27 g/mol. Its IUPAC name is [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate
PubChem CID157334416
Molecular FormulaC44H78F2O8Si2
Molecular Weight829.27 g/mol
Exact Mass828.52
IUPAC Name[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate
SMILESC#CCCOC(=O)C(C)(C)C.C[C@H](/C=C(/F)C=O)[C@H](C)O[Si](C)(C)C(C)(C)C.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
InChIInChI=1S/C22H39FO4Si.C13H25FO2Si.C9H14O2/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;1-10(8-12(14)9-15)11(2)16-17(6,7)13(3,4)5;1-5-6-7-11-8(10)9(2,3)4/h15-17,19,24H,12,14H2,1-10H3;8-11H,1-7H3;1H,6-7H2,2-4H3/b18-15+;12-8+;/t16-,17+,19+;10-,11+;/m11./s1
InChIKeyBFRAPDFMCNOPNE-PUSAOJIQSA-N
XLogP10.91
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.27
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate?
The IUPAC name of [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate (CID 157334416) is [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate is C#CCCOC(=O)C(C)(C)C.C[C@H](/C=C(/F)C=O)[C@H](C)O[Si](C)(C)C(C)(C)C.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,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate?
The InChIKey is BFRAPDFMCNOPNE-PUSAOJIQSA-N. The full InChI is InChI=1S/C22H39FO4Si.C13H25FO2Si.C9H14O2/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;1-10(8-12(14)9-15)11(2)16-17(6,7)13(3,4)5;1-5-6-7-11-8(10)9(2,3)4/h15-17,19,24H,12,14H2,1-10H3;8-11H,1-7H3;1H,6-7H2,2-4H3/b18-15+;12-8+;/t16-,17+,19+;10-,11+;/m11./s1.
What are the key properties of [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate?
[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate has a molecular weight of 829.27 g/mol, XLogP of 10.91, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate;(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-4-methylhex-2-enal;but-3-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157334416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).