4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid

C21H14O8 — CID 20793710

IUPAC4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(O)(O)O)c1
InChIInChI=1S/C21H14O8/c22-11-2-5-14-17(8-11)29-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26,27)28/h1-9,22,26-28H,(H,24,25)
InChIKeyMHKRUBRHFXJUPC-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.06
Rot. Bonds3

About 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid

4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid (PubChem CID 20793710) has the molecular formula C21H14O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
PubChem CID20793710
Molecular FormulaC21H14O8
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC Name4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(O)(O)O)c1
InChIInChI=1S/C21H14O8/c22-11-2-5-14-17(8-11)29-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26,27)28/h1-9,22,26-28H,(H,24,25)
InChIKeyMHKRUBRHFXJUPC-UHFFFAOYSA-N
XLogP2.06
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid?
The IUPAC name of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid (CID 20793710) is 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid.
What is the SMILES notation for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid?
The canonical SMILES for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid is O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(O)(O)O)c1.
What is the InChIKey of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid?
The InChIKey is MHKRUBRHFXJUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O8/c22-11-2-5-14-17(8-11)29-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26,27)28/h1-9,22,26-28H,(H,24,25).
What are the key properties of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid?
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid has a molecular weight of 394.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid is sourced from PubChem (CID 20793710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).