6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one

C15H12O5 — CID 11043897

IUPAC6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/c2ccc3c(c2)OCO3)oc(=O)c1
InChIInChI=1S/C15H12O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-8H,9H2,1H3/b4-2+
InChIKeyGLWFCJOUIQRVSV-DUXPYHPUSA-N
MW272.26 g/mol
LogP2.55
Rot. Bonds3

About 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one

6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one (PubChem CID 11043897) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one
PubChem CID11043897
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/c2ccc3c(c2)OCO3)oc(=O)c1
InChIInChI=1S/C15H12O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-8H,9H2,1H3/b4-2+
InChIKeyGLWFCJOUIQRVSV-DUXPYHPUSA-N
XLogP2.55
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one (CID 11043897) is 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one is COc1cc(/C=C/c2ccc3c(c2)OCO3)oc(=O)c1.
What is the InChIKey of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one?
The InChIKey is GLWFCJOUIQRVSV-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H12O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-8H,9H2,1H3/b4-2+.
What are the key properties of 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one?
6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one has a molecular weight of 272.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxypyran-2-one is sourced from PubChem (CID 11043897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).