5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 306277
• Molecular Formular: C26H28O10
• Molecular Mass: 500.49452
• Monoisotopic Mass: 500.1682471
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1ccc(cc1)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C
• InChI: InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12-,19-,21+,22+,26-/m0/s1
• InChIKey: RPLMLWBOUPDPQF-GULSFEPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
• Synonyms: Ikarisoside A; Baohuoside II

Database IDs

• CAS Number: 55395-07-8

CALCULATED PROPERTIES

• Acid pKa: 6.2066264
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 2.8566155
• LogD (pH = 7.4): 1.6269962
• Log P: 2.934207
• Molar Refractivity: 129.9937 cm^3
• Polarizability: 49.71422 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder