(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one

C14H16O3 — CID 57417017

IUPAC(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@H](/C=C/C2=CCCC=C2)C1
InChIInChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+/t12-/m1/s1
InChIKeyOMNGEVNATYFZGG-ABZNLYFFSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds3

About (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one

(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 57417017) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID57417017
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)O[C@H](/C=C/C2=CCCC=C2)C1
InChIInChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+/t12-/m1/s1
InChIKeyOMNGEVNATYFZGG-ABZNLYFFSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
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-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one (CID 57417017) is (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)O[C@H](/C=C/C2=CCCC=C2)C1.
What is the InChIKey of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is OMNGEVNATYFZGG-ABZNLYFFSA-N. The full InChI is InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+/t12-/m1/s1.
What are the key properties of (2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 232.28 g/mol, XLogP of 2.66, 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-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 57417017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).