5,7-dihydroxy-2-(4-methoxyphenyl)-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: 306227
• Molecular Formular: C27H30O10
• Molecular Mass: 514.5211
• Monoisotopic Mass: 514.18389716
• 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)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
• InChIKey: NGMYNFJANBHLKA-LVKFHIPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-methoxyphenyl)-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-methoxyphenyl)-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: Baohuoside I; Icariside II

Database IDs

• CAS Number: 113558-15-9

CALCULATED PROPERTIES

• Molar Refractivity: 134.476 cm^3
• Polarizability: 51.613285 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 6.2086453
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 3.0029025
• LogD (pH = 7.4): 1.8030097
• Log P: 3.080101

PROPERTIES

Physical Property

• Apperance: Yellow powder