1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)benzene-1,2-dicarboxylate

• ChemBase ID: 202161
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(C(=O)OC)c(ccc1c1ccc(cc1)OC)O)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1C(=O)OC)C(=O)OC)O
• InChI: InChI=1S/C17H16O6/c1-21-11-6-4-10(5-7-11)12-8-9-13(18)15(17(20)23-3)14(12)16(19)22-2/h4-9,18H,1-3H3
• InChIKey: YCJGBWAHHJYBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)phthalate

Database IDs

• PubChem SID: 164258071
• PubChem CID: 745895

CALCULATED PROPERTIES

• Acid pKa: 9.696984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8161612
• LogD (pH = 7.4): 3.8140206
• Log P: 3.8161886
• Molar Refractivity: 83.6889 cm^3
• Polarizability: 33.244633 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds