(2R,3R)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol

• ChemBase ID: 305141
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@@H](C2)O)c1cc2c(cc1)OCO2)OC)OC
• Canonical SMILES: COc1cc2O[C@@H]([C@@H](Cc2c(c1)OC)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m1/s1
• InChIKey: MMKQEVQTCAAXTI-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
• IUPAC Traditional name: (2R,3R)-2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
• Synonyms: 3-Hydroxy-5,7-dimethoxy-3',4'- methylenedioxyflavan

Database IDs

• CAS Number: 162602-04-2

CALCULATED PROPERTIES

• Acid pKa: 13.867564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3172593
• LogD (pH = 7.4): 2.317259
• Log P: 2.3172593
• Molar Refractivity: 84.7694 cm^3
• Polarizability: 33.471092 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder