4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 305647
• Molecular Formular: C21H30O8
• Molecular Mass: 410.4581
• Monoisotopic Mass: 410.19406792
• SMILES: c1(c(c(c2c(c1C)C(=O)C(C2)(C)C)O)C)CCO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O8/c1-9-11(10(2)15(23)12-7-21(3,4)19(27)14(9)12)5-6-28-20-18(26)17(25)16(24)13(8-22)29-20/h13,16-18,20,22-26H,5-8H2,1-4H3/t13-,16-,17+,18-,20-/m1/s1
• InChIKey: IXDYXCFZRYXQBB-JQAJVKEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-hydroxy-2,2,5,7-tetramethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one
• Synonyms: Onitin 2'-O-glucoside

Database IDs

• CAS Number: 76947-60-9

CALCULATED PROPERTIES

• Acid pKa: 9.589656
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.4092747
• LogD (pH = 7.4): 1.4065286
• Log P: 1.4093099
• Molar Refractivity: 104.8487 cm^3
• Polarizability: 40.8971 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5