[9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate

Base Information

• Chemical Name: [9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
• CAS No.: 20071-52-7
• Molecular Formula: C20H25ClO8
• Molecular Weight: 428.8607
• NSC Number: 114570
• Metabolomics Workbench ID: 125882
• ChEMBL ID: CHEMBL1970646
• Mol file: 20071-52-7.mol

Synonyms:20071-52-7;CHEMBL1970646;NSC114570;NSC-114570

Chemical Property of [9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate

Chemical Property:

• Vapor Pressure: 1.31E-19mmHg at 25°C
• Boiling Point: 649.3°Cat760mmHg
• PKA: 12.09±0.70(Predicted)
• Flash Point: 346.5°C
• PSA: 125.82000
• Density: 1.47g/cm³
• LogP: 0.21510
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 428.1237954
• Heavy Atom Count: 29
• Complexity: 825

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
• Isomeric SMILES: C/C=C(\C)/C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O