7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
[CAS# 38664-96-9]

Identification

• Name: 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
• Synonyms: 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)Chroman-4-One; 7-[[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-5-Hydroxy-2-(4-Hydroxyphenyl)-4-Chromanone; 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)Chroman-4-One
• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.54
• CAS Registry Number: 38664-96-9
• SMILES: [C@H]5(O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@H](OC2=CC3=C(C(=C2)O)C(=O)CC(O3)C4=CC=C(O)C=C4)O[C@@H]([C@@H](O)[C@@H]5O)CO
• InChI: 1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
• InChIKey: DFPMSGMNTNDNHN-JJLSSNRUSA-N

Properties

• Density: 1.669g/cm³ (Cal.)
• Boiling point: 928.076°C at 760 mmHg (Cal.)
• Flash point: 308.534°C (Cal.)

References

• (1): Xiaona Xu, Junhui Jiang, Yizeng Liang, Lunzhao Yi and Jinle Cheng. Chemical fingerprint analysis for quality control of Fructus Aurantii Immaturus based on HPLC-DAD combined with chemometric methods, Anal. Methods, 2010, 2, 2002.