Bakkenolide D

Base Information

• Chemical Name: Bakkenolide D
• CAS No.: 18456-03-6
• Molecular Formula: C21H28O6S
• Molecular Weight: 408.51
• DSSTox Substance ID: DTXSID001316458
• Nikkaji Number: J34.220C
• Wikidata: Q105158286
• Mol file: 18456-03-6.mol

Synonyms:Bakkenolide D;18456-03-6;(-)-Bakkenolide D;DTXSID001316458;[(2R,3R,3Ar,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate;HY-N7293;AKOS040761400;FS-7124;CS-0113198

Chemical Property of Bakkenolide D

Chemical Property:

• Melting Point: 200-201℃
• PSA: 104.20000
• LogP: 3.26210
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 408.16065978
• Heavy Atom Count: 28
• Complexity: 730

Purity/Quality:

Analysis control,98.0% ^*data from raw suppliers

BakkenolideD 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CSC
• Isomeric SMILES: C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C\SC