ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate

C39H54F6O5Si — CID 58598401

IUPACethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate
SMILESCCOC(=O)C[C@H](CCc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H54F6O5Si/c1-12-36(13-2,32-19-16-30(28(5)24-32)21-22-37(38(40,41)42,39(43,44)45)49-26-47-9)31-18-15-29(27(4)23-31)17-20-33(25-34(46)48-14-3)50-51(10,11)35(6,7)8/h15-16,18-19,23-24,33H,12-14,17,20,25-26H2,1-11H3/t33-/m0/s1
InChIKeyDHQACMYOUYSHMI-XIFFEERXSA-N
MW744.93 g/mol
LogP10.52
Rot. Bonds15

About ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate

ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate (PubChem CID 58598401) has the molecular formula C39H54F6O5Si and a molecular weight of 744.93 g/mol. Its IUPAC name is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate
PubChem CID58598401
Molecular FormulaC39H54F6O5Si
Molecular Weight744.93 g/mol
Exact Mass744.36
IUPAC Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate
SMILESCCOC(=O)C[C@H](CCc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H54F6O5Si/c1-12-36(13-2,32-19-16-30(28(5)24-32)21-22-37(38(40,41)42,39(43,44)45)49-26-47-9)31-18-15-29(27(4)23-31)17-20-33(25-34(46)48-14-3)50-51(10,11)35(6,7)8/h15-16,18-19,23-24,33H,12-14,17,20,25-26H2,1-11H3/t33-/m0/s1
InChIKeyDHQACMYOUYSHMI-XIFFEERXSA-N
XLogP10.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate?
The IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate (CID 58598401) is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate.
What is the SMILES notation for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate?
The canonical SMILES for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate is CCOC(=O)C[C@H](CCc1ccc(C(CC)(CC)c2ccc(C#CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate?
The InChIKey is DHQACMYOUYSHMI-XIFFEERXSA-N. The full InChI is InChI=1S/C39H54F6O5Si/c1-12-36(13-2,32-19-16-30(28(5)24-32)21-22-37(38(40,41)42,39(43,44)45)49-26-47-9)31-18-15-29(27(4)23-31)17-20-33(25-34(46)48-14-3)50-51(10,11)35(6,7)8/h15-16,18-19,23-24,33H,12-14,17,20,25-26H2,1-11H3/t33-/m0/s1.
What are the key properties of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate?
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate has a molecular weight of 744.93 g/mol, XLogP of 10.52, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]pentanoate is sourced from PubChem (CID 58598401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).