[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate

C14H20O4 — CID 132517052

IUPAC[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
SMILESO=C1C=C[C@H](OC(=O)CCC2CCCCC2)OC1
InChIInChI=1S/C14H20O4/c15-12-7-9-14(17-10-12)18-13(16)8-6-11-4-2-1-3-5-11/h7,9,11,14H,1-6,8,10H2/t14-/m0/s1
InChIKeyYQUQTRJKJZBEDN-AWEZNQCLSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds4

About [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate

[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate (PubChem CID 132517052) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
PubChem CID132517052
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
SMILESO=C1C=C[C@H](OC(=O)CCC2CCCCC2)OC1
InChIInChI=1S/C14H20O4/c15-12-7-9-14(17-10-12)18-13(16)8-6-11-4-2-1-3-5-11/h7,9,11,14H,1-6,8,10H2/t14-/m0/s1
InChIKeyYQUQTRJKJZBEDN-AWEZNQCLSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
2-Cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
CID 11310684
[(2Z,5S,11S,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 11954567
ethyl (1S,3S,8aS)-3-methoxy-3,5,6,7,8,8a-hexahydro-1H-isochromene-1-carboxylate
CID 44463145
(5-Oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
CID 122382413
(5-Oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate
CID 132579907
[(2Z,5S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 134856984
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
CID 135053300
2-[(2-Methylpropan-2-yl)oxy]-1-oxaspiro[5.5]undec-3-en-5-one
CID 162412813
6-cyclohexyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
CID 176429017
6-cyclohexyl-2-octoxy-2H-pyran-5-one
CID 13195915

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate?
The IUPAC name of [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate (CID 132517052) is [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate.
What is the SMILES notation for [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate?
The canonical SMILES for [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate is O=C1C=C[C@H](OC(=O)CCC2CCCCC2)OC1.
What is the InChIKey of [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate?
The InChIKey is YQUQTRJKJZBEDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20O4/c15-12-7-9-14(17-10-12)18-13(16)8-6-11-4-2-1-3-5-11/h7,9,11,14H,1-6,8,10H2/t14-/m0/s1.
What are the key properties of [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate?
[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate is sourced from PubChem (CID 132517052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).