(3aS,4R,7R,7aR)-4-[2-(2,3-Dihydroxy-6-Methylphenyl)-1-Hydroxyethyl]-7-Hydroxy-7a-Methyl-2,3,3a,4,6,7-Hexahydroindene-1,5-Dione
[CAS# 113565-94-9]

Identification

• Name: (3aS,4R,7R,7aR)-4-[2-(2,3-Dihydroxy-6-Methylphenyl)-1-Hydroxyethyl]-7-Hydroxy-7a-Methyl-2,3,3a,4,6,7-Hexahydroindene-1,5-Dione
• Synonyms: (3As,4R,7R,7Ar)-4-[2-(2,3-Dihydroxy-6-Methyl-Phenyl)-1-Hydroxy-Ethyl]-7-Hydroxy-7A-Methyl-2,3,3A,4,6,7-Hexahydroindene-1,5-Dione; (3As,4R,7R,7Ar)-4-[2-(2,3-Dihydroxy-6-Methyl-Phenyl)-1-Hydroxy-Ethyl]-7-Hydroxy-7A-Methyl-2,3,3A,4,6,7-Hexahydroindene-1,5-Quinone; 3,4,7,12-Tetrahydroxy-9,10-Seco-1,3,5(10)-Androstatriene-9,17-Dione
• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40
• CAS Registry Number: 113565-94-9
• SMILES: [C@@H]13[C@]([C@H](O)CC(=O)[C@H]1C(O)CC2=C(C=CC(=C2O)O)C)(C(=O)CC3)C
• InChI: 1S/C19H24O6/c1-9-3-5-12(20)18(25)10(9)7-13(21)17-11-4-6-15(23)19(11,2)16(24)8-14(17)22/h3,5,11,13,16-17,20-21,24-25H,4,6-8H2,1-2H3/t11-,13?,16+,17+,19-/m0/s1
• InChIKey: YFZJGCLOFUBQST-YBPXMJGFSA-N

Properties

• Density: 1.38g/cm³ (Cal.)
• Boiling point: 604.683°C at 760 mmHg (Cal.)
• Flash point: 333.526°C (Cal.)