(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-{[(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: 305935
• Molecular Formular: C23H26O11
• Molecular Mass: 478.44594
• Monoisotopic Mass: 478.14751165
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)C[C@H](O3)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3/t15-,18+,20+,21-,22+,23+/m0/s1
• InChIKey: NKYUUWHIEOUGKB-MBTNQKKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-{[(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)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Persicoside

Database IDs

• CAS Number: 28978-03-2

CALCULATED PROPERTIES

• Acid pKa: 9.792026
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.09475927
• LogD (pH = 7.4): -0.09648293
• Log P: -0.094737254
• Molar Refractivity: 114.3797 cm^3
• Polarizability: 45.473305 Å^3
• Polar Surface Area: 164.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder