(2R,3R,4S,5S,6R)-2-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305990
• Molecular Formular: C28H38O13
• Molecular Mass: 582.59352
• Monoisotopic Mass: 582.23124128
• SMILES: c1(c(c(c2c(c1)C[C@H]([C@@H]([C@H]2c1cc(c(c(c1)OC)O)OC)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CO)OC)O)OC
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O
• InChI: InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1
• InChIKey: PQQRNPDHSJDAGV-HQSXISOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (+)-Lyoniresinol 9'-O-glucoside

Database IDs

• CAS Number: 87585-32-8

CALCULATED PROPERTIES

• Acid pKa: 9.243163
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -0.30581775
• LogD (pH = 7.4): -0.31190407
• Log P: -0.30573985
• Molar Refractivity: 143.2123 cm^3
• Polarizability: 56.414856 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder