(3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione
[CAS# 6754-13-8]

Identification

• Classification: Biochemical >> Chinese herbal medicine ingredients
• Name: (3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione
• Synonyms: (3Ar,5R,5Ar,8Ar,9S,9As)-9-Hydroxy-5,8A-Dimethyl-1-Methylene-3A,4,5,5A,9,9A-Hexahydroazuleno[7,6-D]Furan-2,8-Dione; (3Ar,5R,5Ar,8Ar,9S,9As)-9-Hydroxy-5,8A-Dimethyl-1-Methylene-3A,4,5,5A,9,9A-Hexahydroazuleno[7,6-D]Furan-2,8-Quinone; Mls000728512
• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30
• CAS Registry Number: 6754-13-8
• SMILES: [C@@]23([C@H]([C@@H]1C(C(=O)O[C@@H]1C[C@H]([C@@H]2C=CC3=O)C)=C)O)C
• InChI: 1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
• InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 473.0±45.0°C at 760 mmHg (Cal.)
• Flash point: 179.9±22.2°C (Cal.)

References

• (1): Krutzik et al.. High-content single cell drug screening with phospho-specific flow cytometry, Nature Chemical Biology, 2007