[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate

C17H18O4 — CID 11808267

IUPAC[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+/t15-,16-/m1/s1
InChIKeyTYMKVQRXYUDCIH-NUPWCOBBSA-N
MW286.33 g/mol
LogP2.89
Rot. Bonds5

About [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate

[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate (PubChem CID 11808267) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
PubChem CID11808267
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+/t15-,16-/m1/s1
InChIKeyTYMKVQRXYUDCIH-NUPWCOBBSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate 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

(2R)-2-[(E,2R,4S)-2,4-dihydroxy-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
CID 101052038
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
2-[(6-oxo-2,3-dihydropyran-2-yl)methyl]-6-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one
CID 167994204
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279
[(1R,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10107481
[(1R,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 44566800
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
(2R)-2-[[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
CID 101052051
2-[[(4S)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
CID 138968854
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate (CID 11808267) is [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is TYMKVQRXYUDCIH-NUPWCOBBSA-N. The full InChI is InChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+/t15-,16-/m1/s1.
What are the key properties of [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate?
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 286.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 11808267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).