ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate

C17H24O4 — CID 139682584

IUPACethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)O[C@H]1CCCCO1
InChIInChI=1S/C17H24O4/c1-2-19-17(18)15(21-16-10-6-7-13-20-16)12-11-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyGONGRPPDFCSQFC-HOTGVXAUSA-N
MW292.38 g/mol
LogP3.09
Rot. Bonds7

About ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate

ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate (PubChem CID 139682584) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
PubChem CID139682584
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)O[C@H]1CCCCO1
InChIInChI=1S/C17H24O4/c1-2-19-17(18)15(21-16-10-6-7-13-20-16)12-11-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyGONGRPPDFCSQFC-HOTGVXAUSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
ethyl 2-acetyloxy-3-[2-(oxan-2-yloxy)phenyl]propanoate
CID 175083067
oxan-2-yl 3-phenylpropanoate
CID 10609743
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate (CID 139682584) is ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)O[C@H]1CCCCO1.
What is the InChIKey of ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate?
The InChIKey is GONGRPPDFCSQFC-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-19-17(18)15(21-16-10-6-7-13-20-16)12-11-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate?
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate is sourced from PubChem (CID 139682584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).