3-Acetoxyscirpene-4,15-diol

Base Information

• Chemical Name: 3-Acetoxyscirpene-4,15-diol
• CAS No.: 70402-13-0
• Molecular Formula: C17H24 O6
• Molecular Weight: 324.37
• UNII: 5L6MAJ6ENI
• DSSTox Substance ID: DTXSID20990611
• Wikidata: Q82980139
• Mol file: 70402-13-0.mol

Synonyms:3-acetoxyscirpene-4,15-diol

Chemical Property of 3-Acetoxyscirpene-4,15-diol

Chemical Property:

• Vapor Pressure: 1.93E-10mmHg at 25°C
• Boiling Point: 461.1°C at 760 mmHg
• PKA: 13.48±0.70(Predicted)
• Flash Point: 165.4°C
• PSA: 88.52000
• Density: 1.34g/cm³
• LogP: 0.55410
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 324.15728848
• Heavy Atom Count: 23
• Complexity: 588

Purity/Quality:

(3ALPHA,4BETA)-TRICHOTHEC-9-ENE-3,4,15-TRIOL, 12,13-EPOXY-3-ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)OC(=O)C)O)C)CO
• Isomeric SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)O)C)CO