[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 304940
• Molecular Formular: C21H22O10
• Molecular Mass: 434.39338
• Monoisotopic Mass: 434.1212969
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc(cc1)O)O)O)O)COC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: OONDLKCAZJZRCW-CTPWMPFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: Robustaside B; 6-O-Caffeoylarbutin

Database IDs

• CAS Number: 136172-60-6

CALCULATED PROPERTIES

• Acid pKa: 9.113662
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 1.5247021
• LogD (pH = 7.4): 1.5165186
• Log P: 1.5248071
• Molar Refractivity: 105.6937 cm^3
• Polarizability: 41.574333 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0