(2R,3R,4S,5R)-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}oxane-3,4,5-triol

• ChemBase ID: 305607
• Molecular Formular: C27H36O12
• Molecular Mass: 552.56754
• Monoisotopic Mass: 552.22067659
• SMILES: c1(c(c(c2c(c1)C[C@H]([C@@H]([C@H]2c1cc(c(c(c1)OC)O)OC)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO)OC)O)OC
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O
• InChI: InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m0/s1
• InChIKey: GWDZRGQRNHELQM-VEKSOEEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-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}oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R)-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}oxane-3,4,5-triol
• Synonyms: Lyoniside

Database IDs

• CAS Number: 34425-25-7

CALCULATED PROPERTIES

• Acid pKa: 9.2432
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 0.32451722
• LogD (pH = 7.4): 0.3184314
• Log P: 0.3245951
• Molar Refractivity: 137.2498 cm^3
• Polarizability: 53.91474 Å^3
• Polar Surface Area: 176.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5