3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid

C15H12O8 — CID 15608168

IUPAC3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2O)c1O
InChIInChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)
InChIKeyIOAGJFSRYOGIAF-UHFFFAOYSA-N
MW320.25 g/mol
LogP1.88
Rot. Bonds4

About 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid

3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid (PubChem CID 15608168) has the molecular formula C15H12O8 and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid
PubChem CID15608168
Molecular FormulaC15H12O8
Molecular Weight320.25 g/mol
Exact Mass320.05
IUPAC Name3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2O)c1O
InChIInChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)
InChIKeyIOAGJFSRYOGIAF-UHFFFAOYSA-N
XLogP1.88
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid (CID 15608168) is 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid is COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2O)c1O.
What is the InChIKey of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid?
The InChIKey is IOAGJFSRYOGIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid?
3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid has a molecular weight of 320.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 15608168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).