4-[(2R,3S,4S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

• ChemBase ID: 306354
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: [C@H]1(Cc2ccc3c(c2)OCO3)[C@H]([C@@H](OC1)c1ccc(c(c1)OC)O)CO
• Canonical SMILES: OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3/t14-,15-,20+/m1/s1
• InChIKey: GRYMYKQGSSTJBA-SXGZJXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,4S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2R,3S,4S)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• Synonyms: (-)-Sanshodiol; Sanshodiol

Database IDs

• CAS Number: 54854-91-0

CALCULATED PROPERTIES

• Acid pKa: 9.910747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3897636
• LogD (pH = 7.4): 2.3884516
• Log P: 2.3897803
• Molar Refractivity: 94.5164 cm^3
• Polarizability: 37.087368 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: -92