4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

C21H14O13 — CID 87435647

IUPAC4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESO=C(Oc1c(O)c(O)cc(C(=O)O)c1C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H14O13/c22-9-1-6(2-10(23)16(9)28)15(27)14-8(20(31)32)5-13(26)18(30)19(14)34-21(33)7-3-11(24)17(29)12(25)4-7/h1-5,22-26,28-30H,(H,31,32)
InChIKeyGKVMSLFATWUPIR-UHFFFAOYSA-N
MW474.33 g/mol
LogP1.48
Rot. Bonds5

About 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid

4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (PubChem CID 87435647) has the molecular formula C21H14O13 and a molecular weight of 474.33 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
PubChem CID87435647
Molecular FormulaC21H14O13
Molecular Weight474.33 g/mol
Exact Mass474.04
IUPAC Name4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILESO=C(Oc1c(O)c(O)cc(C(=O)O)c1C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H14O13/c22-9-1-6(2-10(23)16(9)28)15(27)14-8(20(31)32)5-13(26)18(30)19(14)34-21(33)7-3-11(24)17(29)12(25)4-7/h1-5,22-26,28-30H,(H,31,32)
InChIKeyGKVMSLFATWUPIR-UHFFFAOYSA-N
XLogP1.48
TPSA242.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.33
LogP ≤ 51.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
CID 162952851
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 146549793
3,4,5-trihydroxybenzoic acid
CID 370
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
4-hydroxy-2-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-3,5-dimethoxybenzoic acid
CID 141430670
[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 3,4,5-trihydroxybenzoate
CID 10509131
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
CID 173368262
CID 173368262
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
(3,4,5-trihydroxybenzoyl)oxythallium
CID 172548322

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The IUPAC name of 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid (CID 87435647) is 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is O=C(Oc1c(O)c(O)cc(C(=O)O)c1C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
The InChIKey is GKVMSLFATWUPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O13/c22-9-1-6(2-10(23)16(9)28)15(27)14-8(20(31)32)5-13(26)18(30)19(14)34-21(33)7-3-11(24)17(29)12(25)4-7/h1-5,22-26,28-30H,(H,31,32).
What are the key properties of 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid?
4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid has a molecular weight of 474.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 87435647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).