(3S)-3-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: 305555
• Molecular Formular: C21H30O8
• Molecular Mass: 410.4581
• Monoisotopic Mass: 410.19406792
• SMILES: c1(c(cc2c(c1C)C(=O)C([C@H]2O)(C)C)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)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1
• InChIKey: TUGWHBZURNWRDG-LNZAMEHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-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: (3S)-3-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: Pteroside D

Database IDs

• CAS Number: 35943-38-5

CALCULATED PROPERTIES

• Acid pKa: 12.197763
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.63797146
• LogD (pH = 7.4): 0.6379646
• Log P: 0.6379715
• Molar Refractivity: 104.2293 cm^3
• Polarizability: 40.90716 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder