[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H29F3O4S — CID 10766744

IUPAC[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]([C@H](Sc1ccccc1)C(C)C)[C@@H](C)CO)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H29F3O4S/c1-16(2)21(32-19-13-9-6-10-14-19)20(17(3)15-28)31-22(29)23(30-4,24(25,26)27)18-11-7-5-8-12-18/h5-14,16-17,20-21,28H,15H2,1-4H3/t17-,20-,21+,23?/m0/s1
InChIKeyUTJYSRXAHMKECO-BTEHJBJGSA-N
MW470.55 g/mol
LogP5.45
Rot. Bonds10

About [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10766744) has the molecular formula C24H29F3O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10766744
Molecular FormulaC24H29F3O4S
Molecular Weight470.55 g/mol
Exact Mass470.17
IUPAC Name[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H]([C@H](Sc1ccccc1)C(C)C)[C@@H](C)CO)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H29F3O4S/c1-16(2)21(32-19-13-9-6-10-14-19)20(17(3)15-28)31-22(29)23(30-4,24(25,26)27)18-11-7-5-8-12-18/h5-14,16-17,20-21,28H,15H2,1-4H3/t17-,20-,21+,23?/m0/s1
InChIKeyUTJYSRXAHMKECO-BTEHJBJGSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11798576
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
CID 11375520
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53474412
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10766744) is [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@H]([C@H](Sc1ccccc1)C(C)C)[C@@H](C)CO)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is UTJYSRXAHMKECO-BTEHJBJGSA-N. The full InChI is InChI=1S/C24H29F3O4S/c1-16(2)21(32-19-13-9-6-10-14-19)20(17(3)15-28)31-22(29)23(30-4,24(25,26)27)18-11-7-5-8-12-18/h5-14,16-17,20-21,28H,15H2,1-4H3/t17-,20-,21+,23?/m0/s1.
What are the key properties of [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 470.55 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).