(3S)-3-[(1R)-6,7-Dihydroxy-8-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl]-6,7-Dimethoxy-3H-2-Benzofuran-1-One
[CAS# 78213-27-1]

Identification

• Name: (3S)-3-[(1R)-6,7-Dihydroxy-8-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl]-6,7-Dimethoxy-3H-2-Benzofuran-1-One
• Synonyms: (3S)-3-[(1R)-6,7-Dihydroxy-8-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl]-6,7-Dimethoxy-3H-Isobenzofuran-1-One; 1(3H)-Isobenzofuranone, 6,7-Dimethoxy-3-(1,2,3,4-Tetrahydro-6,7-Dihydroxy-8-Methoxy-2-Methyl-1-Isoquinolinyl)-, (S-(R*,S*))-; Mb-1
• Molecular Formula: C₂₁H₂₃NO₇
• Molecular Weight: 401.42
• CAS Registry Number: 78213-27-1
• SMILES: [C@@H]1(OC(=O)C2=C1C=CC(=C2OC)OC)[C@@H]3N(CCC4=C3C(=C(O)C(=C4)O)OC)C
• InChI: 1S/C21H23NO7/c1-22-8-7-10-9-12(23)17(24)20(28-4)14(10)16(22)18-11-5-6-13(26-2)19(27-3)15(11)21(25)29-18/h5-6,9,16,18,23-24H,7-8H2,1-4H3/t16-,18+/m1/s1
• InChIKey: WIDCNZPRZAMWFV-AEFFLSMTSA-N

Properties

• Density: 1.357g/cm³ (Cal.)
• Boiling point: 611.668°C at 760 mmHg (Cal.)
• Flash point: 323.725°C (Cal.)