6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid

C15H14O8 — CID 171867107

IUPAC6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C15H14O8/c1-2-22-15(21)13(18)12(17)7-3-4-10-8(5-7)9(16)6-11(23-10)14(19)20/h3-6,12-13,17-18H,2H2,1H3,(H,19,20)
InChIKeyJEVHQJQDQLFEBF-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.45
Rot. Bonds5

About 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid

6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid (PubChem CID 171867107) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
PubChem CID171867107
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
SMILESCCOC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc(=O)c2c1
InChIInChI=1S/C15H14O8/c1-2-22-15(21)13(18)12(17)7-3-4-10-8(5-7)9(16)6-11(23-10)14(19)20/h3-6,12-13,17-18H,2H2,1H3,(H,19,20)
InChIKeyJEVHQJQDQLFEBF-UHFFFAOYSA-N
XLogP0.45
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid (CID 171867107) is 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid is CCOC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc(=O)c2c1.
What is the InChIKey of 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid?
The InChIKey is JEVHQJQDQLFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8/c1-2-22-15(21)13(18)12(17)7-3-4-10-8(5-7)9(16)6-11(23-10)14(19)20/h3-6,12-13,17-18H,2H2,1H3,(H,19,20).
What are the key properties of 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid?
6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid has a molecular weight of 322.27 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 171867107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).