2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid

C17H12O9 — CID 44592336

IUPAC2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
SMILESO=C(O)COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C17H12O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(15(14)24)25-6-13(22)23/h1-5,18-21H,6H2,(H,22,23)
InChIKeyQSZHINSNAWLWKL-UHFFFAOYSA-N
MW360.27 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid

2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid (PubChem CID 44592336) has the molecular formula C17H12O9 and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
PubChem CID44592336
Molecular FormulaC17H12O9
Molecular Weight360.27 g/mol
Exact Mass360.05
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
SMILESO=C(O)COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C17H12O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(15(14)24)25-6-13(22)23/h1-5,18-21H,6H2,(H,22,23)
InChIKeyQSZHINSNAWLWKL-UHFFFAOYSA-N
XLogP1.75
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162959707
(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124708186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid (CID 44592336) is 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid is O=C(O)COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid?
The InChIKey is QSZHINSNAWLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(15(14)24)25-6-13(22)23/h1-5,18-21H,6H2,(H,22,23).
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid?
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid has a molecular weight of 360.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid is sourced from PubChem (CID 44592336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).