(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one

C14H14O3 — CID 91990026

IUPAC(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C/[C@@H]2CC=CC(=O)O2)cc1
InChIInChI=1S/C14H14O3/c1-16-12-8-5-11(6-9-12)7-10-13-3-2-4-14(15)17-13/h2,4-10,13H,3H2,1H3/b10-7+/t13-/m0/s1
InChIKeyOQUNGMASRRVTIG-RSPDNQDQSA-N
MW230.26 g/mol
LogP2.58
Rot. Bonds3

About (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one

(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one (PubChem CID 91990026) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
PubChem CID91990026
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C/[C@@H]2CC=CC(=O)O2)cc1
InChIInChI=1S/C14H14O3/c1-16-12-8-5-11(6-9-12)7-10-13-3-2-4-14(15)17-13/h2,4-10,13H,3H2,1H3/b10-7+/t13-/m0/s1
InChIKeyOQUNGMASRRVTIG-RSPDNQDQSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one (CID 91990026) is (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C/[C@@H]2CC=CC(=O)O2)cc1.
What is the InChIKey of (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one?
The InChIKey is OQUNGMASRRVTIG-RSPDNQDQSA-N. The full InChI is InChI=1S/C14H14O3/c1-16-12-8-5-11(6-9-12)7-10-13-3-2-4-14(15)17-13/h2,4-10,13H,3H2,1H3/b10-7+/t13-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one?
(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one has a molecular weight of 230.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 91990026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).