7,8-dimethoxy-2-phenyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 305811
• Molecular Formular: C23H24O10
• Molecular Mass: 460.43066
• Monoisotopic Mass: 460.13694697
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1ccccc1)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)c(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1
• InChIKey: WGCQDTNINMCFAY-PUIBNRJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2-phenyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 7,8-dimethoxy-2-phenyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: Andrographidine C

Database IDs

• CAS Number: 113963-39-6

CALCULATED PROPERTIES

• Acid pKa: 12.199631
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 0.080409065
• LogD (pH = 7.4): 0.08040227
• Log P: 0.080409154
• Molar Refractivity: 114.0229 cm^3
• Polarizability: 44.625053 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder