(2R,3aR,12aS)-2,3,3a,12a-Tetrahydro-2,3a,4,6,9-Pentahydroxy-Anthra(2,3-b)Furo(3,2-D)Furan-5,10-Dione
[CAS# 31456-72-1]

Identification

• Name: (2R,3aR,12aS)-2,3,3a,12a-Tetrahydro-2,3a,4,6,9-Pentahydroxy-Anthra(2,3-b)Furo(3,2-D)Furan-5,10-Dione
• Synonyms: Anthra(2,3-B)Furo(3,2-D)Furan-5,10-Dione, 2,3,3A,12A-Tetrahydro-2,3A,4,6,9-Pentahydroxy-, Stereoisomer; C10334; Dothistromin
• Molecular Formula: C₁₈H₁₂O₉
• Molecular Weight: 372.29
• CAS Registry Number: 31456-72-1
• SMILES: [C@@]45(C3=C(C2=C(C(=O)C1=C(O)C=CC(=C1C2=O)O)C=C3O[C@H]4O[C@H](C5)O)O)O
• InChI: 1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1
• InChIKey: FBPGRTYADYGYRG-AHBCHLHISA-N

Properties

• Density: 1.975g/cm³ (Cal.)
• Boiling point: 774.432°C at 760 mmHg (Cal.)
• Flash point: 288.999°C (Cal.)

References

• (1): Assante Gemma, Locci Romano, Camarda Lorenzo, Merlini Lucio, Nasini Gianluca. Screening of the genus Cercospora for secondary metabolites☆, Phytochemistry, 1977