(3R,8aalpha)-2,3,4,7,8,8a-Hexahydro-4beta-hydroxy-8beta-(hydroxymethyl)-8alpha-methyl-1H-3aalpha,7alpha-methanoazulene-3beta,6-dicarboxylic acid
[CAS# 4448-95-7]

Identification

• Name: (3R,8aalpha)-2,3,4,7,8,8a-Hexahydro-4beta-hydroxy-8beta-(hydroxymethyl)-8alpha-methyl-1H-3aalpha,7alpha-methanoazulene-3beta,6-dicarboxylic acid
• Synonyms: shellolic acid
• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.32
• CAS Registry Number: 4448-95-7
• SMILES: C[C@@]1([C@@H]2CC[C@H]([C@]23C[C@H]1C(=C[C@@H]3O)C(=O)O)C(=O)O)CO
• InChI: 1S/C15H20O6/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9-,10-,11-,14+,15+/m0/s1
• InChIKey: WSASFFHWOQGSER-MUAIWGBPSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 566.7±50.0°C at 760 mmHg (Cal.)
• Flash point: 310.6±26.6°C (Cal.)