(5aR,8aR,9R)-9-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-5a,6,8a,9-Tetrahydro-5H-Isobenzofurano[5,6-f][1,3]Benzodioxol-8-One
[CAS# 3590-93-0]

Identification

• Name: (5aR,8aR,9R)-9-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-5a,6,8a,9-Tetrahydro-5H-Isobenzofurano[5,6-f][1,3]Benzodioxol-8-One
• Synonyms: (5Ar,8Ar,9R)-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-Isobenzofurano[5,6-F][1,3]Benzodioxol-8-One; 4'-Demethyl-; Ncgc00161920-01
• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.38
• CAS Registry Number: 3590-93-0
• SMILES: [C@H]1(C3=C(C[C@H]2COC([C@H]12)=O)C=C4C(=C3)OCO4)C5=CC(=C(C(=C5)OC)O)OC
• InChI: 1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
• InChIKey: RFDMNXDDRXVJTM-RQUSPXKASA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 590.9±50.0°C at 760 mmHg (Cal.)
• Flash point: 211.8±23.6°C (Cal.)