(2S,3R,4S,5S,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

• ChemBase ID: 304033
• Molecular Formular: C23H26O11
• Molecular Mass: 478.44594
• Monoisotopic Mass: 478.14751165
• SMILES: c1(cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C
• InChI: InChI=1S/C23H26O11/c1-11(25)32-22-21(31)20(30)18(10-24)34-23(22)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
• InChIKey: QIEAJYJXGQAYRU-DODNOZFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
• Synonyms: Trilobatin 2''-acetate

Database IDs

• CAS Number: 647853-82-5

CALCULATED PROPERTIES

• Acid pKa: 8.7491665
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 2.068355
• LogD (pH = 7.4): 2.049584
• Log P: 2.0685978
• Molar Refractivity: 115.0032 cm^3
• Polarizability: 45.52775 Å^3
• Polar Surface Area: 183.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5