4-Hydroxy-3-[3-(4-Hydroxyphenyl)Prop-2-Enoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Cyclohexa-2,4-Diene-1,6-Dione
[CAS# 86579-00-2]

Identification

• Name: 4-Hydroxy-3-[3-(4-Hydroxyphenyl)Prop-2-Enoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-Cyclohexa-2,4-Diene-1,6-Dione
• Synonyms: Carthamone; C08598
• Molecular Formula: C₂₁H₂₀O₁₁
• Molecular Weight: 448.38
• CAS Registry Number: 86579-00-2
• SMILES: O=C(\C=C\c1ccc(O)cc1)\C\3=C(/O[C@@H]2O[C@@H]([C@@H](O)[C@@H](O)[C@H]2O)CO)C(=O)C(=O)/C=C/3/O
• InChI: 1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+/t14-,17-,18-,19-,21+/m1/s1
• InChIKey: YQNGUUQYDSHYMO-GBENYVOFSA-N

Properties

• Density: 1.681g/cm³ (Cal.)
• Boiling point: 682.063°C at 760 mmHg (Cal.)
• Flash point: 238.965°C (Cal.)