2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid

• ChemBase ID: 129377
• Molecular Formular: C21H14O15
• Molecular Mass: 506.32686
• Monoisotopic Mass: 506.03326975
• SMILES: Oc1c(c(c(Oc2cc(cc(O)c2O)C(=O)O)c(O)c1O)C(=O)O)c1c(cc(O)c(O)c1O)C(=O)O
• Canonical SMILES: Oc1c(Oc2cc(cc(c2O)O)C(=O)O)c(C(=O)O)c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O
• InChI: InChI=1S/C21H14O15/c22-6-1-4(19(30)31)2-8(12(6)24)36-18-11(21(34)35)10(15(27)16(28)17(18)29)9-5(20(32)33)3-7(23)13(25)14(9)26/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
• InChIKey: IGSQOFHPQLBLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
• IUPAC Traditional name: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
• Synonyms: Sanguisorbic acid

Database IDs

• PubChem SID: 162223671
• PubChem CID: 71308268
• Chemspider ID: 28190826
• Wikipedia Title: Sanguisorbic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.8211322
• H Acceptors: 14
• H Donor: 11
• LogD (pH = 5.5): -4.3922367
• LogD (pH = 7.4): -8.867065
• Log P: 1.6649845
• Molar Refractivity: 115.0508 cm^3
• Polarizability: 43.923325 Å^3
• Polar Surface Area: 282.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false