[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C16H16O5 — CID 166440217

IUPAC[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2C=C(C)C(=O)CO2)cc1
InChIInChI=1S/C16H16O5/c1-11-9-16(20-10-14(11)17)21-15(18)8-5-12-3-6-13(19-2)7-4-12/h3-9,16H,10H2,1-2H3/b8-5+/t16-/m0/s1
InChIKeyKMMWSQKGWFWWBY-WHWKNOJMSA-N
MW288.30 g/mol
LogP2.12
Rot. Bonds4

About [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 166440217) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID166440217
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2C=C(C)C(=O)CO2)cc1
InChIInChI=1S/C16H16O5/c1-11-9-16(20-10-14(11)17)21-15(18)8-5-12-3-6-13(19-2)7-4-12/h3-9,16H,10H2,1-2H3/b8-5+/t16-/m0/s1
InChIKeyKMMWSQKGWFWWBY-WHWKNOJMSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67979099
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
[(3S,3aR,6R,6aR)-6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 122417117
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
9H-fluoren-9-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872542

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 166440217) is [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H]2C=C(C)C(=O)CO2)cc1.
What is the InChIKey of [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KMMWSQKGWFWWBY-WHWKNOJMSA-N. The full InChI is InChI=1S/C16H16O5/c1-11-9-16(20-10-14(11)17)21-15(18)8-5-12-3-6-13(19-2)7-4-12/h3-9,16H,10H2,1-2H3/b8-5+/t16-/m0/s1.
What are the key properties of [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 166440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).