methyl 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

• ChemBase ID: 306156
• Molecular Formular: C15H20O9
• Molecular Mass: 344.3139
• Monoisotopic Mass: 344.11073222
• SMILES: c1(c(ccc(c1)C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H20O9/c1-21-9-5-7(14(20)22-2)3-4-8(9)23-15-13(19)12(18)11(17)10(6-16)24-15/h3-5,10-13,15-19H,6H2,1-2H3/t10-,11-,12+,13-,15-/m1/s1
• InChIKey: INSAQPSCUXYJAY-ZHZXCYKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
• IUPAC Traditional name: methyl 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate
• Synonyms: Methyl vanillate glucoside

Database IDs

• CAS Number: 72500-11-9

CALCULATED PROPERTIES

• Acid pKa: 12.200015
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.752582
• LogD (pH = 7.4): -0.75258875
• Log P: -0.7525819
• Molar Refractivity: 78.6718 cm^3
• Polarizability: 31.684086 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder