2-(Hydroxymethyl)Propenoic Acid 9-(Chloromethyl)Dodecahydro-8,9-Dihydroxy-3,6-Dimethylene-2-Oxoazuleno[4,5-b]Furan-4-Yl Ester
[CAS# 64205-85-2]

Identification

• Name: 2-(Hydroxymethyl)Propenoic Acid 9-(Chloromethyl)Dodecahydro-8,9-Dihydroxy-3,6-Dimethylene-2-Oxoazuleno[4,5-b]Furan-4-Yl Ester
• Synonyms: [(3Ar,4S,6Ar,8S,9S,9As,9Bs)-9-(Chloromethyl)-8,9-Dihydroxy-3,6-Dimethylene-2-Oxo-3A,4,5,6A,7,8,9A,9B-Octahydroazuleno[4,5-B]Furan-4-Yl] 2-(Hydroxymethyl)Prop-2-Enoate; 2-(Hydroxymethyl)Prop-2-Enoic Acid [(3Ar,4S,6Ar,8S,9S,9As,9Bs)-9-(Chloromethyl)-8,9-Dihydroxy-3,6-Dimethylene-2-Oxo-3A,4,5,6A,7,8,9A,9B-Octahydroazuleno[4,5-B]Furan-4-Yl] Ester; 2-Methylolacrylic Acid [(3Ar,4S,6Ar,8S,9S,9As,9Bs)-9-(Chloromethyl)-8,9-Dihydroxy-2-Keto-3,6-Dimethylene-3A,4,5,6A,7,8,9A,9B-Octahydroazuleno[5,4-D]Furan-4-Yl] Ester
• Molecular Formula: C₁₉H₂₃ClO₇
• Molecular Weight: 398.84
• CAS Registry Number: 64205-85-2
• SMILES: [C@@H]23[C@@H]1[C@H](C(=C)C(O1)=O)[C@@H](OC(C(=C)CO)=O)CC([C@@H]2C[C@@H]([C@]3(O)CCl)O)=C
• InChI: 1S/C19H23ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h11-16,21-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
• InChIKey: UHEMKMBRGXUBMJ-URUZQALBSA-N

Properties

• Density: 1.405g/cm³ (Cal.)
• Boiling point: 607.861°C at 760 mmHg (Cal.)
• Flash point: 321.423°C (Cal.)

References

• (1): G. Mattern, E. Weckert, D. Youssef and A. W. Frahm. Absolute Configuration of Chlorojanerin, a Chlorine-Containing Guaianolide from Centaurea scoparia, Acta Cryst. (1996). C52, 1791-1793