ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate

C24H24F6O7 — CID 11699471

IUPACethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
SMILESCCOC(=O)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@](O)(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F6O7/c1-3-36-19(31)18(21(33,23(25,26)27)15-35-14-16-10-6-4-7-11-16)37-20(32)22(34-2,24(28,29)30)17-12-8-5-9-13-17/h4-13,18,33H,3,14-15H2,1-2H3/t18-,21-,22+/m1/s1
InChIKeyLXQRPBBMHKDFAB-QIJUGHKUSA-N
MW538.44 g/mol
LogP4.08
Rot. Bonds11

About ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate

ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate (PubChem CID 11699471) has the molecular formula C24H24F6O7 and a molecular weight of 538.44 g/mol. Its IUPAC name is ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
PubChem CID11699471
Molecular FormulaC24H24F6O7
Molecular Weight538.44 g/mol
Exact Mass538.14
IUPAC Nameethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
SMILESCCOC(=O)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@](O)(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H24F6O7/c1-3-36-19(31)18(21(33,23(25,26)27)15-35-14-16-10-6-4-7-11-16)37-20(32)22(34-2,24(28,29)30)17-12-8-5-9-13-17/h4-13,18,33H,3,14-15H2,1-2H3/t18-,21-,22+/m1/s1
InChIKeyLXQRPBBMHKDFAB-QIJUGHKUSA-N
XLogP4.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
[(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10649020
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
CID 10791171
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
CID 70371881
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The IUPAC name of ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate (CID 11699471) is ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The canonical SMILES for ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate is CCOC(=O)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@](O)(COCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
The InChIKey is LXQRPBBMHKDFAB-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H24F6O7/c1-3-36-19(31)18(21(33,23(25,26)27)15-35-14-16-10-6-4-7-11-16)37-20(32)22(34-2,24(28,29)30)17-12-8-5-9-13-17/h4-13,18,33H,3,14-15H2,1-2H3/t18-,21-,22+/m1/s1.
What are the key properties of ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate?
ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate has a molecular weight of 538.44 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate is sourced from PubChem (CID 11699471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).