4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid

C16H10O7 — CID 86288794

IUPAC4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1-c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C16H10O7/c17-8-1-2-14-7(3-8)4-11(16(22)23-14)9-5-12(18)13(19)6-10(9)15(20)21/h1-6,17-19H,(H,20,21)
InChIKeySCAURLDVWSAPGC-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.28
Rot. Bonds2

About 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid

4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid (PubChem CID 86288794) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
PubChem CID86288794
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1-c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C16H10O7/c17-8-1-2-14-7(3-8)4-11(16(22)23-14)9-5-12(18)13(19)6-10(9)15(20)21/h1-6,17-19H,(H,20,21)
InChIKeySCAURLDVWSAPGC-UHFFFAOYSA-N
XLogP2.28
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320
6-hydroxy-3-(6-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11682483
2-oxochromene-3,6-dicarboxylic acid
CID 22966
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
6-hydroxy-3-oxoxanthene-1-carboxylic acid
CID 87871396
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
2-(4-hydroxy-N-(6-hydroxy-2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54546692
4-(6-bromo-2-oxochromen-3-yl)benzoic acid
CID 907410
2-oxochromene-3-carboxylic acid
CID 161011590
3-azido-6-hydroxychromen-2-one
CID 86689991
7-hydroxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 135686641

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid?
The IUPAC name of 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid (CID 86288794) is 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid is O=C(O)c1cc(O)c(O)cc1-c1cc2cc(O)ccc2oc1=O.
What is the InChIKey of 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid?
The InChIKey is SCAURLDVWSAPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c17-8-1-2-14-7(3-8)4-11(16(22)23-14)9-5-12(18)13(19)6-10(9)15(20)21/h1-6,17-19H,(H,20,21).
What are the key properties of 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid?
4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid has a molecular weight of 314.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(6-hydroxy-2-oxochromen-3-yl)benzoic acid is sourced from PubChem (CID 86288794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).