(2S,3R,4R,4aS,10bR)-3,4,8,9,10-Pentahydroxy-2-(Hydroxymethyl)-3,4,4a,10b-Tetrahydro-2H-Pyrano[3,2-c]Isochromen-6-One
[CAS# 79595-97-4]

Identification

• Name: (2S,3R,4R,4aS,10bR)-3,4,8,9,10-Pentahydroxy-2-(Hydroxymethyl)-3,4,4a,10b-Tetrahydro-2H-Pyrano[3,2-c]Isochromen-6-One
• Synonyms: (2S,3R,4R,4As,10Br)-3,4,8,9,10-Pentahydroxy-2-Methylol-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One; Norbergenin; Pyrano(3,2-C)(2)Benzopyran-6(2H)-One, 3,4,4A,10B-Tetrahydro-3,4,8,9,10-Pentahydroxy-2-(Hydroxymethyl)-, (2R-(2Alpha,3Beta,4Alpha,4Aalpha,10Bbeta))-
• Molecular Formula: C₁₃H₁₄O₉
• Molecular Weight: 314.25
• CAS Registry Number: 79595-97-4
• SMILES: [C@H]13[C@@H](C2=C(C(O1)=O)C=C(C(=C2O)O)O)O[C@H]([C@H](O)[C@H]3O)CO
• InChI: 1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1
• InChIKey: GDYGAIKPBLFCKR-YWQRSDGBSA-N

Properties

• Density: 1.799g/cm³ (Cal.)
• Boiling point: 705.923°C at 760 mmHg (Cal.)
• Flash point: 271.916°C (Cal.)