(6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate

Base Information

• Chemical Name: (6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
• CAS No.: 80368-31-6
• Molecular Formula: C20H26O5
• Molecular Weight: 346.4174
• NSC Number: 357287
• DSSTox Substance ID: DTXSID40420460
• Mol file: 80368-31-6.mol

Synonyms:80368-31-6;NSC357287;8beta-Tigloyloxyreynosin;(6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate;DTXSID40420460;FDDKULNHLFGRDK-UXBLZVDNSA-N;LIATRIS LAEVIGATA LACTONE #1;NSC-357287

Chemical Property of (6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate

Chemical Property:

• Vapor Pressure: 4.07E-12mmHg at 25°C
• Boiling Point: 500.6°Cat760mmHg
• PKA: 14.47±0.60(Predicted)
• Flash Point: 174.1°C
• PSA: 72.83000
• Density: 1.18g/cm³
• LogP: 2.69930
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.17802393
• Heavy Atom Count: 25
• Complexity: 676

Purity/Quality:

99% ^*data from raw suppliers

8β-Tigloyloxyreynosin 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CC2(C(CCC(=C)C2C3C1C(=C)C(=O)O3)O)C
• Isomeric SMILES: C/C=C(\C)/C(=O)OC1CC2(C(CCC(=C)C2C3C1C(=C)C(=O)O3)O)C