(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 305290
• Molecular Formular: C20H28O10
• Molecular Mass: 428.43032
• Monoisotopic Mass: 428.1682471
• SMILES: c1c(ccc(c1)C=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
• InChIKey: DIBOBJSTTKLQQV-QLDOSHOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Ptelatoside B

Database IDs

• CAS Number: 90852-99-6

CALCULATED PROPERTIES

• Acid pKa: 12.10016
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.58561134
• LogD (pH = 7.4): -0.58561987
• Log P: -0.5856112
• Molar Refractivity: 100.7392 cm^3
• Polarizability: 41.153053 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid

Product Information

• Purity: 97.0