4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene

• ChemBase ID: 304563
• Molecular Formular: C24H34O6
• Molecular Mass: 418.52316
• Monoisotopic Mass: 418.23553881
• SMILES: c1(c(ccc(c1)C[C@@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)COC)OC)OC
• Canonical SMILES: COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
• InChIKey: KFLQGJQSLUYUBF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
• IUPAC Traditional name: phyllanthin
• Synonyms: Phyllanthin

Database IDs

• CAS Number: 10351-88-9

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9109023
• LogD (pH = 7.4): 3.9109023
• Log P: 3.9109023
• Molar Refractivity: 117.754 cm^3
• Polarizability: 45.959248 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5