2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid

C17H14O9 — CID 175761894

IUPAC2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
SMILESO=C(O)C[C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H14O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(25,15(14)24)6-13(22)23/h1-5,16,18-21,25H,6H2,(H,22,23)/t16-,17+/m1/s1
InChIKeyRWSRLMAPEAZQDN-SJORKVTESA-N
MW362.29 g/mol
LogP1.03
Rot. Bonds3

About 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid

2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid (PubChem CID 175761894) has the molecular formula C17H14O9 and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
PubChem CID175761894
Molecular FormulaC17H14O9
Molecular Weight362.29 g/mol
Exact Mass362.06
IUPAC Name2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid
SMILESO=C(O)C[C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C17H14O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(25,15(14)24)6-13(22)23/h1-5,16,18-21,25H,6H2,(H,22,23)/t16-,17+/m1/s1
InChIKeyRWSRLMAPEAZQDN-SJORKVTESA-N
XLogP1.03
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
1-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,4-dihydrochromen-3-yl]propan-1-one
CID 91061937
(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
(2R,3S)-3-benzyl-2-(3,4-dihydroxyphenyl)-2,4-dihydrochromene-3,5,7-triol
CID 91206714
(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
CID 162907894
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
2-(3,4-dihydroxyphenyl)-3-ethoxy-2,4-dihydrochromene-3,5,7-triol
CID 133064587
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-chromen-4-one
CID 100988313
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate
CID 174648148
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid (CID 175761894) is 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid is O=C(O)C[C@]1(O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid?
The InChIKey is RWSRLMAPEAZQDN-SJORKVTESA-N. The full InChI is InChI=1S/C17H14O9/c18-8-4-11(21)14-12(5-8)26-16(7-1-2-9(19)10(20)3-7)17(25,15(14)24)6-13(22)23/h1-5,16,18-21,25H,6H2,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid?
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid has a molecular weight of 362.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 175761894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).