(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 304381
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: c1(/C=C/C(=O)O[C@H](Cc2ccc(c(c2)O)O)C(=O)OC)cc(c(cc1)O)O
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
• InChIKey: XHALVRQBZGZHFE-BBOMDTFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: Methyl rosmarinate

Database IDs

• CAS Number: 99353-00-1

CALCULATED PROPERTIES

• Acid pKa: 8.943148
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.149865
• LogD (pH = 7.4): 3.1377559
• Log P: 3.1500204
• Molar Refractivity: 95.7192 cm^3
• Polarizability: 36.683846 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0