5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

• ChemBase ID: 4029
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: COc1cc(cc(O)c1O)/C=C/C(O)O
• Canonical SMILES: COc1cc(/C=C/C(O)O)cc(c1O)O
• InChI: InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
• InChIKey: QQVLKPZAOPJJCB-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol
• IUPAC Traditional name: 5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol
• Synonyms: 5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

Database IDs

• PubChem SID: 160967464; 46506497
• PubChem CID: 5288545

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456472
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.6867382
• LogD (pH = 7.4): 0.6830154
• Log P: 0.6867859
• Molar Refractivity: 54.6474 cm^3
• Polarizability: 20.715752 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.05
• LOG S: -1.92
• Solubility (Water): 2.54e+00 g/l

DETAILS

DrugBank - DB04449

Drug information: experimental