ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate

C12H10O6 — CID 46886209

IUPACethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1coc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C12H10O6/c1-2-17-12(16)7-5-18-9-4-6(13)3-8(14)10(9)11(7)15/h3-5,13-14H,2H2,1H3
InChIKeyJWMSEQZMGVZJEA-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.38
Rot. Bonds2

About ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate

ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate (PubChem CID 46886209) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
PubChem CID46886209
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Nameethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1coc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C12H10O6/c1-2-17-12(16)7-5-18-9-4-6(13)3-8(14)10(9)11(7)15/h3-5,13-14H,2H2,1H3
InChIKeyJWMSEQZMGVZJEA-UHFFFAOYSA-N
XLogP1.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 5380187
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
5,7-dihydroxy-4-oxochromene-3-carbaldehyde
CID 130033161
(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 46886180
ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
5,7-dihydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
CID 71459473
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate?
The IUPAC name of ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate (CID 46886209) is ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate is CCOC(=O)c1coc2cc(O)cc(O)c2c1=O.
What is the InChIKey of ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate?
The InChIKey is JWMSEQZMGVZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-2-17-12(16)7-5-18-9-4-6(13)3-8(14)10(9)11(7)15/h3-5,13-14H,2H2,1H3.
What are the key properties of ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate?
ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate is sourced from PubChem (CID 46886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).