Ajugarin I
[CAS# 62640-05-5]

Identification

• Name: Ajugarin I
• Synonyms: [(1S,3R,4S,4Ar,8R,8Ar)-8A-(Acetoxymethyl)-3,4-Dimethyl-4-[2-(5-Oxo-2H-Furan-3-Yl)Ethyl]Spiro[Decalin-8,2'-Oxirane]-1-Yl] Acetate; Acetic Acid [(1S,3R,4S,4Ar,8R,8Ar)-8A-(Acetoxymethyl)-3,4-Dimethyl-4-[2-(5-Oxo-2H-Furan-3-Yl)Ethyl]-1-Spiro[Decalin-8,2'-Oxirane]Yl] Ester; Acetic Acid [(1S,3R,4S,4Ar,8R,8Ar)-8A-(Acetoxymethyl)-4-[2-(5-Keto-2H-Furan-3-Yl)Ethyl]-3,4-Dimethyl-Spiro[Decalin-8,2'-Oxirane]-1-Yl] Ester
• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.53
• CAS Registry Number: 62640-05-5
• SMILES: [C@@]24([C@]1(OC1)CCC[C@@H]2[C@](CCC3=CC(=O)OC3)(C)[C@@H](C[C@@H]4OC(=O)C)C)COC(=O)C
• InChI: 1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1
• InChIKey: RNYBNBANBCQZON-PGQNDPHJSA-N

Properties

• Density: 1.213g/cm³ (Cal.)
• Boiling point: 552.511°C at 760 mmHg (Cal.)
• Flash point: 237.016°C (Cal.)

References

• (1): Jones P. ?, Tetrahedron, 1986