(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306352
• Molecular Formular: C23H26O10
• Molecular Mass: 462.44654
• Monoisotopic Mass: 462.15259703
• SMILES: c1(c(c(c2c(c1C)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(C)c3O[C@@H](CC(=O)c3c(c2C)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3/t14-,15+,18+,19-,20+,23-/m0/s1
• InChIKey: WBNRHHBGMFXQKL-HMFSKKNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Farrerol 7-O-glucoside

Database IDs

• CAS Number: 885044-12-2

CALCULATED PROPERTIES

• Acid pKa: 9.192929
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.5937952
• LogD (pH = 7.4): 1.5869594
• Log P: 1.5938827
• Molar Refractivity: 113.5166 cm^3
• Polarizability: 44.531937 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder