2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7,8-tetrol

• ChemBase ID: 128241
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c1cc(c(cc1C1C(C(c2c(O1)c(c(cc2)O)O)O)O)O)O
• Canonical SMILES: OC1C(O)C(Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H
• InChIKey: JEUXGAUBSWADEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7,8-tetrol
• IUPAC Traditional name: melacacidin
• Synonyms: Melacacidin

Database IDs

• CAS Number: 38081-16-2
• PubChem SID: 162222550
• PubChem CID: 494064; 169996
• Wikipedia Title: Melacacidin

CALCULATED PROPERTIES

• Acid pKa: 9.007457
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.8759768
• LogD (pH = 7.4): 0.8655299
• Log P: 0.87611085
• Molar Refractivity: 75.2072 cm^3
• Polarizability: 29.162273 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false