methyl 3-hydroxy-2-[2-hydroxy-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate

• ChemBase ID: 167805
• Molecular Formular: C18H18O8
• Molecular Mass: 362.33072
• Monoisotopic Mass: 362.10016754
• SMILES: c1c(c(c(c(c1)C(=O)OC)c1c(ccc(c1O)OC)C(=O)OC)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1c1c(ccc(c1O)OC)C(=O)OC)O)OC
• InChI: InChI=1S/C18H18O8/c1-23-11-7-5-9(17(21)25-3)13(15(11)19)14-10(18(22)26-4)6-8-12(24-2)16(14)20/h5-8,19-20H,1-4H3
• InChIKey: XMKQVLITHCFFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-[2-hydroxy-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-hydroxy-2-[2-hydroxy-3-methoxy-6-(methoxycarbonyl)phenyl]-4-methoxybenzoate
• Synonyms: 6,6'-Dihydroxy-5,5'-dimethoxy-2,2'-diphenic Acid Dimethyl Ester; 6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-dicarboxylic Acid 2,2'-Dimethyl Ester

Database IDs

• CAS Number: 1173188-30-1
• PubChem SID: 162261938
• PubChem CID: 71316240

CALCULATED PROPERTIES

• Acid pKa: 8.832779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7047517
• LogD (pH = 7.4): 2.6892579
• Log P: 2.704952
• Molar Refractivity: 92.133 cm^3
• Polarizability: 36.426414 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D452705

Taspine intermediate