(4S)-1-[(4aS,5R,6S)-5-Ethenyl-1-Oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,4A,5,6-Tetrahydro-3H-Pyrano[4,5-d]Pyran-3-Yl]-4-Hydroxy-8-(4-Hydroxyphenyl)Octane-2,6-Dione
[CAS# 161161-67-7]

Identification

• Name: (4S)-1-[(4aS,5R,6S)-5-Ethenyl-1-Oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4,4A,5,6-Tetrahydro-3H-Pyrano[4,5-d]Pyran-3-Yl]-4-Hydroxy-8-(4-Hydroxyphenyl)Octane-2,6-Dione
• Synonyms: (4S)-1-[(4As,5R,6S)-1-Oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[4,5-D]Pyran-3-Yl]-4-Hydroxy-8-(4-Hydroxyphenyl)Octane-2,6-Dione; (4S)-1-[(4As,5R,6S)-1-Oxo-6-[[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[4,5-D]Pyran-3-Yl]-4-Hydroxy-8-(4-Hydroxyphenyl)Octane-2,6-Dione; (4S)-1-[(4As,5R,6S)-1-Keto-6-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-5-Vinyl-4,4A,5,6-Tetrahydro-3H-Pyrano[4,5-D]Pyran-3-Yl]-4-Hydroxy-8-(4-Hydroxyphenyl)Octane-2,6-Dione
• Molecular Formula: C₃₀H₃₈O₁₃
• Molecular Weight: 606.62
• CAS Registry Number: 161161-67-7
• SMILES: [C@@H]23C(=CO[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO)[C@@H]2C=C)C(OC(C3)CC(=O)C[C@@H](O)CC(=O)CCC4=CC=C(O)C=C4)=O
• InChI: 1S/C30H38O13/c1-2-21-22-12-20(11-19(35)10-18(34)9-17(33)8-5-15-3-6-16(32)7-4-15)41-28(39)23(22)14-40-29(21)43-30-27(38)26(37)25(36)24(13-31)42-30/h2-4,6-7,14,18,20-22,24-27,29-32,34,36-38H,1,5,8-13H2/t18-,20?,21+,22-,24+,25+,26+,27+,29-,30-/m0/s1
• InChIKey: NRVMYJKCFMJRML-LACQVYASSA-N

Properties

• Density: 1.456g/cm³ (Cal.)
• Boiling point: 901.024°C at 760 mmHg (Cal.)
• Flash point: 291.652°C (Cal.)