methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

• ChemBase ID: 5806
• Molecular Formular: C16H16O6
• Molecular Mass: 304.29464
• Monoisotopic Mass: 304.09468823
• SMILES: O=C(OC)c1c(O)cc(cc1C)Oc1cc(cc(c1O)O)C
• Canonical SMILES: COC(=O)c1c(C)cc(cc1O)Oc1cc(C)cc(c1O)O
• InChI: InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
• InChIKey: BLXSEOJIXHWXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
• IUPAC Traditional name: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
• Synonyms: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

Database IDs

• PubChem SID: 160969233; 99444650
• PubChem CID: 11779786

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787618
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2429347
• LogD (pH = 7.4): 4.2257185
• Log P: 4.243157
• Molar Refractivity: 80.3492 cm^3
• Polarizability: 30.47218 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.77
• Solubility (Water): 5.15e-02 g/l

DETAILS

DrugBank - DB08179

Drug information: experimental