(3S,4R)-4-(Benzo[1,3]Dioxol-5-Ylmethyl)-3-[(S)-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-(3,4,5-Trimethoxyphenyl)Methyl]Oxolan-2-One
[CAS 17187-73-4]

Identification

• Name: (3S,4R)-4-(Benzo[1,3]Dioxol-5-Ylmethyl)-3-[(S)-[(2R,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-(3,4,5-Trimethoxyphenyl)Methyl]Oxolan-2-One
• Synonyms: (3S,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-(3,4,5-Trimethoxyphenyl)Methyl]Tetrahydrofuran-2-One; (3S,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy-(3,4,5-Trimethoxyphenyl)Methyl]-2-Tetrahydrofuranone; (3S,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-(3,4,5-Trimethoxyphenyl)Methyl]Tetrahydrofuran-2-One
• Molecular Formula: C₂₈H₃₄O₁₃
• Molecular Weight: 578.57
• CAS Registry Number: 17187-73-4
• SMILES: [C@H]1([C@H](COC1=O)CC3=CC2=C(OCO2)C=C3)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C5=CC(=C(OC)C(=C5)OC)OC
• InChI: 1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1
• InChIKey: IETDTZKBVWFSKR-XYEVPOBGSA-N

Properties

• Density: 1.481g/cm³ (Cal.)
• Boiling point: 785.434°C at 760 mmHg (Cal.)
• Flash point: 257.703°C (Cal.)