(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 304733
• Molecular Formular: C22H28O8
• Molecular Mass: 420.45292
• Monoisotopic Mass: 420.17841786
• SMILES: c1(c(c(c2c(c1)C[C@H]([C@@H]([C@H]2c1cc(c(c(c1)OC)O)OC)CO)CO)OC)O)OC
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O
• InChI: InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1
• InChIKey: ZDVZKBOFCHOPLM-SUNYJGFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: Lyoniresinol

Database IDs

• CAS Number: 14464-90-5

CALCULATED PROPERTIES

• Acid pKa: 9.243663
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.465018
• LogD (pH = 7.4): 1.4589387
• Log P: 1.4650958
• Molar Refractivity: 110.799 cm^3
• Polarizability: 42.679653 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5