(2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase ID: 305672
• Molecular Formular: C22H32O11
• Molecular Mass: 472.48288
• Monoisotopic Mass: 472.19446184
• SMILES: c1(c(ccc(c1)CC=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)OC
• Canonical SMILES: C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
• InChIKey: KNUPPNGCEAQRSV-XCPHWCDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• Synonyms: Eugenyl β-rutinoside; Eugenol rutinoside

Database IDs

• CAS Number: 138772-01-7

CALCULATED PROPERTIES

• Acid pKa: 11.912013
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.38141397
• LogD (pH = 7.4): -0.38142717
• Log P: -0.38141382
• Molar Refractivity: 111.8034 cm^3
• Polarizability: 45.462254 Å^3
• Polar Surface Area: 167.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder