(2S)-4-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-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: 305630
• Molecular Formular: C21H30O9
• Molecular Mass: 426.4575
• Monoisotopic Mass: 426.18898254
• SMILES: c1(c(c(c2c(c1C)C(=O)[C@@](C2)(CO)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)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O9/c1-9-11(4-5-29-20-18(27)17(26)16(25)13(7-22)30-20)10(2)15(24)12-6-21(3,8-23)19(28)14(9)12/h13,16-18,20,22-27H,4-8H2,1-3H3/t13-,16-,17+,18-,20-,21+/m1/s1
• InChIKey: CHKURBWNBQWBGM-VXYBAJBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62043-53-2

CALCULATED PROPERTIES

• Acid pKa: 9.584789
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 0.12850316
• LogD (pH = 7.4): 0.12572618
• Log P: 0.12853868
• Molar Refractivity: 106.6234 cm^3
• Polarizability: 41.56953 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder