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

• ChemBase ID: 305690
• Molecular Formular: C21H30O8
• Molecular Mass: 410.4581
• Monoisotopic Mass: 410.19406792
• SMILES: c1(c(cc2c(c1C)C(=O)C([C@@H]2O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C)C)CCO
• Canonical SMILES: OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C
• InChI: InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1
• InChIKey: WGTDJCXEVHBDAH-UMYDBDEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84299-80-9

CALCULATED PROPERTIES

• Acid pKa: 12.209942
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.63797146
• LogD (pH = 7.4): 0.63796484
• Log P: 0.6379715
• Molar Refractivity: 104.2293 cm^3
• Polarizability: 40.90713 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder