[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H25F3O4 — CID 15049032

IUPAC[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H](CCC(C)(C)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-5-14(11-12-16(2,3)23)25-15(22)17(24-4,18(19,20)21)13-9-7-6-8-10-13/h6-10,14,23H,5,11-12H2,1-4H3/t14-,17?/m0/s1
InChIKeyAIYRFEQXSGMRQC-MBIQTGHCSA-N
MW362.39 g/mol
LogP3.96
Rot. Bonds8

About [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 15049032) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID15049032
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H](CCC(C)(C)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-5-14(11-12-16(2,3)23)25-15(22)17(24-4,18(19,20)21)13-9-7-6-8-10-13/h6-10,14,23H,5,11-12H2,1-4H3/t14-,17?/m0/s1
InChIKeyAIYRFEQXSGMRQC-MBIQTGHCSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(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
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
CID 10836532
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
[(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10649020

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 15049032) is [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@@H](CCC(C)(C)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is AIYRFEQXSGMRQC-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-5-14(11-12-16(2,3)23)25-15(22)17(24-4,18(19,20)21)13-9-7-6-8-10-13/h6-10,14,23H,5,11-12H2,1-4H3/t14-,17?/m0/s1.
What are the key properties of [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 362.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 15049032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).