Scoparic Acid A
[CAS# 116425-30-0]

Identification

• Name: Scoparic Acid A
• Synonyms: Methyl (1R,4Ar,5R,8R,8Ar)-8-(Benzoyloxy)-5-[(E)-5-Hydroxy-3-Methyl-Pent-3-Enyl]-4A-Methyl-6-Methylene-Decalin-1-Carboxylate; (1R,4Ar,5R,8R,8Ar)-5-[(E)-5-Hydroxy-3-Methylpent-3-Enyl]-4A-Methyl-6-Methylene-8-(Oxo-Phenylmethoxy)-1-Decalincarboxylic Acid Methyl Ester; (1R,4Ar,5R,8R,8Ar)-8-(Benzoyloxy)-5-[(E)-5-Hydroxy-3-Methyl-Pent-3-Enyl]-4A-Methyl-6-Methylene-Decalin-1-Carboxylic Acid Methyl Ester
• Molecular Formula: C₂₇H₃₆O₅
• Molecular Weight: 440.58
• CAS Registry Number: 116425-30-0
• SMILES: [C@@H]13[C@@]([C@@H](C(C[C@H]1OC(=O)C2=CC=CC=C2)=C)CC\C(=C\CO)C)(CCC[C@H]3C(OC)=O)C
• InChI: 1S/C27H36O5/c1-18(14-16-28)12-13-22-19(2)17-23(32-25(29)20-9-6-5-7-10-20)24-21(26(30)31-4)11-8-15-27(22,24)3/h5-7,9-10,14,21-24,28H,2,8,11-13,15-17H2,1,3-4H3/b18-14+/t21-,22-,23-,24+,27-/m1/s1
• InChIKey: QFBCLMHSADEAML-OZWNOFDKSA-N

Properties

• Density: 1.131g/cm³ (Cal.)
• Boiling point: 540.351°C at 760 mmHg (Cal.)
• Flash point: 171.868°C (Cal.)