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

C14H12O8 — CID 171865061

IUPAC6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C14H12O8/c1-21-14(20)11(16)10(15)6-2-3-9-7(4-6)5-8(12(17)18)13(19)22-9/h2-5,10-11,15-16H,1H3,(H,17,18)
InChIKeyUPQKMCFRAMASIQ-UHFFFAOYSA-N
MW308.24 g/mol
LogP0.06
Rot. Bonds4

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

6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid (PubChem CID 171865061) has the molecular formula C14H12O8 and a molecular weight of 308.24 g/mol. Its IUPAC name is 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
PubChem CID171865061
Molecular FormulaC14H12O8
Molecular Weight308.24 g/mol
Exact Mass308.05
IUPAC Name6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C14H12O8/c1-21-14(20)11(16)10(15)6-2-3-9-7(4-6)5-8(12(17)18)13(19)22-9/h2-5,10-11,15-16H,1H3,(H,17,18)
InChIKeyUPQKMCFRAMASIQ-UHFFFAOYSA-N
XLogP0.06
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
CID 170822942
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975
2-oxochromene-3,6-dicarboxylic acid
CID 22966
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
2-oxochromene-3-carboxylic acid
CID 161011590
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
CID 171865067

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid (CID 171865061) is 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid is COC(=O)C(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is UPQKMCFRAMASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O8/c1-21-14(20)11(16)10(15)6-2-3-9-7(4-6)5-8(12(17)18)13(19)22-9/h2-5,10-11,15-16H,1H3,(H,17,18).
What are the key properties of 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid?
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 308.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 171865061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).