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

• ChemBase ID: 305360
• Molecular Formular: C24H28O10
• Molecular Mass: 476.47312
• Monoisotopic Mass: 476.1682471
• SMILES: c1(cc(c2c(c1)C[C@@H](OC2=O)CCc1ccc(cc1)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@H](CCc4ccc(cc4)OC)OC(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1
• InChIKey: GTNBYGORCDLAFG-KAJSMZSISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126223-29-8

CALCULATED PROPERTIES

• Acid pKa: 9.504327
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.9511687
• LogD (pH = 7.4): 1.9478377
• Log P: 1.9512113
• Molar Refractivity: 117.6011 cm^3
• Polarizability: 46.576054 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder