5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

Base Information

• Chemical Name: 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
• CAS No.: 1404-62-2
• Molecular Formula: C30H44 O8
• Molecular Weight: 532.67
• DSSTox Substance ID: DTXSID90930781
• Wikidata: Q27104990
• Mol file: 1404-62-2.mol

Synonyms:simplexin

Chemical Property of 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

Chemical Property:

• Vapor Pressure: 1.44E-20mmHg at 25°C
• Boiling Point: 665.8°Cat760mmHg
• Flash Point: 212.8°C
• PSA: 117.98000
• Density: 1.28g/cm³
• LogP: 3.31690
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 532.30361836
• Heavy Atom Count: 38
• Complexity: 1060

Purity/Quality:

99%, ^*data from raw suppliers

SIMPLEXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
• Isomeric SMILES: CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO