(1R,3R,6S,7R,10R)-8-[(2S)-5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0^3,7]dec-8-en-2-one
[CAS# 70815-31-5]

Identification

• Name: (1R,3R,6S,7R,10R)-8-[(2S)-5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0^3,7]dec-8-en-2-one
• Synonyms: (+)-Silymonin; 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3α,3aβ,4(S*),6α,7aβ,8R*))-
• Molecular Formula: C₂₅H₂₂O₉
• Molecular Weight: 466.44
• CAS Registry Number: 70815-31-5
• SMILES: O=C5c6c(O)cc(O)cc6O[C@H](C/1=C/[C@H]4C(=O)[C@]2(O)OC[C@H]([C@H]\12)[C@H]4c3ccc(O)c(OC)c3)C5
• InChI: 1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-7,13-14,18,21,23,26-28,31H,8-9H2,1H3/t13-,14+,18+,21+,23+,25-/m1/s1
• InChIKey: YBGWTZSEYYMFJI-DXHXEOKPSA-N

Properties

• Density: 1.603g/cm³ (Cal.)
• Boiling point: 771.014°C at 760 mmHg (Cal.)
• Flash point: 269.131°C (Cal.)