(2R,3R,4S,5S,6R)-2-[2-(2H-1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 306146
• Molecular Formular: C16H22O9
• Molecular Mass: 358.34048
• Monoisotopic Mass: 358.12638228
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCC(c1ccc2c(c1)OCO2)CO)O)O)O)CO
• Canonical SMILES: OCC(c1ccc2c(c1)OCO2)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2/t9?,12-,13-,14+,15-,16-/m1/s1
• InChIKey: YQZGDKAOATWZIG-YLHHEPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-[2-(2H-1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-[2-(2H-1,3-benzodioxol-5-yl)-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Junipediol B 8-O-glucoside

Database IDs

• CAS Number: 188894-19-1

CALCULATED PROPERTIES

• Acid pKa: 12.21061
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.683194
• LogD (pH = 7.4): -1.6832007
• Log P: -1.683194
• Molar Refractivity: 82.1106 cm^3
• Polarizability: 33.28314 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil