ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate

C14H16O7 — CID 76526167

IUPACethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1OC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C14H16O7/c1-4-20-14(17)11(15)12-7-5-9(18-2)10(19-3)6-8(7)13(16)21-12/h5-6,11-12,15H,4H2,1-3H3
InChIKeyXPZBMMOYBHRKPP-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.84
Rot. Bonds5

About ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate

ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate (PubChem CID 76526167) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
PubChem CID76526167
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1OC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C14H16O7/c1-4-20-14(17)11(15)12-7-5-9(18-2)10(19-3)6-8(7)13(16)21-12/h5-6,11-12,15H,4H2,1-3H3
InChIKeyXPZBMMOYBHRKPP-UHFFFAOYSA-N
XLogP0.84
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190
ethyl (2R)-2-bromo-2-[(1R)-3-oxo-5-phenylmethoxy-1H-2-benzofuran-1-yl]acetate
CID 132527453
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
ethyl 2-[(1S)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]acetate
CID 125113100
(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 22989846
ethyl 1-hydroxy-3-oxo-1H-2-benzofuran-5-carboxylate
CID 71600825
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
ethyl (1S,2S,3Z)-1-(3,4-dimethoxyphenyl)-3-(hydroxymethylidene)-6,7-dimethoxy-4-oxo-1,2-dihydronaphthalene-2-carboxylate
CID 92537482
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl]phenyl] propanoate
CID 7450993
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate (CID 76526167) is ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1OC(=O)c2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate?
The InChIKey is XPZBMMOYBHRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-4-20-14(17)11(15)12-7-5-9(18-2)10(19-3)6-8(7)13(16)21-12/h5-6,11-12,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate?
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate has a molecular weight of 296.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate is sourced from PubChem (CID 76526167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).