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

C16H16O6 — CID 5371651

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1OC
InChIInChI=1S/C16H16O6/c1-18-14-8-15(17)22-12(16(14)19-2)6-4-10-3-5-11-13(7-10)21-9-20-11/h3-8,12,16H,9H2,1-2H3/b6-4+
InChIKeyJDGQWLCHETZCOC-GQCTYLIASA-N
MW304.30 g/mol
LogP1.90
Rot. Bonds4

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

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one (PubChem CID 5371651) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
PubChem CID5371651
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1OC
InChIInChI=1S/C16H16O6/c1-18-14-8-15(17)22-12(16(14)19-2)6-4-10-3-5-11-13(7-10)21-9-20-11/h3-8,12,16H,9H2,1-2H3/b6-4+
InChIKeyJDGQWLCHETZCOC-GQCTYLIASA-N
XLogP1.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
CID 122677448
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-methoxyfuran-2-one
CID 45035089
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2S)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 679140
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
CID 6300693
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methylpyran-2-one;6-[(E)-2-(2-methoxy-4-methylphenyl)ethenyl]-4-methylpyran-2-one;4-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydropyran-6-one;4-methyl-6-[2-(4-methylphenyl)ethyl]pyran-2-one
CID 157059984
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one (CID 5371651) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(/C=C/c2ccc3c(c2)OCO3)C1OC.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one?
The InChIKey is JDGQWLCHETZCOC-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16O6/c1-18-14-8-15(17)22-12(16(14)19-2)6-4-10-3-5-11-13(7-10)21-9-20-11/h3-8,12,16H,9H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one has a molecular weight of 304.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 5371651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).