4-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1H-Benzo[f][2]Benzoxol-3-One
[CAS# 30021-77-3]

Identification

• Name: 4-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1H-Benzo[f][2]Benzoxol-3-One
• Synonyms: 4-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1H-Benzo[F]Isobenzofuran-3-One; 4-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxy-9-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1H-Benzo[F]Isobenzofuran-3-One; 4-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1H-Benzo[F]Isobenzofuran-3-One
• Molecular Formula: C₂₇H₂₆O₁₂
• Molecular Weight: 542.50
• CAS Registry Number: 30021-77-3
• SMILES: [C@H]6(OC3=C5C(=C(C2=CC=C1OCOC1=C2)C4=C3C=C(C(=C4)OC)OC)C(=O)OC5)[C@@H]([C@@H](O)[C@@H]([C@H](O6)CO)O)O
• InChI: 1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1
• InChIKey: BJGIWVGXMRUMNA-WBYCZGBQSA-N

Properties

• Density: 1.542g/cm³ (Cal.)
• Boiling point: 859.123°C at 760 mmHg (Cal.)
• Flash point: 290.996°C (Cal.)